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      3Q: How MIT is working to reduce carbon emissions on our campus

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      Fast Forward: MIT’s Climate Action Plan for the Decade, launched in May 2021, charges MIT to eliminate its direct carbon emissions by 2050. Setting an interim goal of net zero emissions by 2026 is an important step to getting there. Joe Higgins, vice president for campus services and stewardship, speaks here about the coordinated, multi-team effort underway to address the Institute’s carbon-reduction goals, the challenges and opportunities in getting there, and creating a blueprint for a carbon-free campus in 2050.

      Q: The Fast Forward plan laid out specific goals for MIT to address its own carbon footprint. What has been the strategy to tackle these priorities?

      A: The launch of the Fast Forward Climate Action Plan empowered teams at MIT to expand the scope of our carbon reduction tasks beyond the work we’ve been doing to date. The on-campus activities called for in the plan range from substantially expanding our electric vehicle infrastructure on campus, to increasing our rooftop solar installations, to setting impact goals for food, water, and waste systems. Another strategy utilizes artificial intelligence to further reduce energy consumption and emissions from our buildings. When fully implemented, these systems will adjust a building’s temperature setpoints throughout the day while maintaining occupant comfort, and will use occupancy data, weather forecasts, and carbon intensity projections from the grid to make more efficient use of energy. 

      We have tremendous momentum right now thanks to the progress made over the past decade by our teams — which include planners, designers, engineers, construction managers, and sustainability and operations experts. Since 2014, our efforts to advance energy efficiency and incorporate renewable energy have reduced net emissions on campus by 20% (from a 2014 baseline) despite significant campus growth. One of our current goals is to further reduce energy use in high-intensity research buildings — 20 of our campus buildings consume more than 50% of our energy. To reduce energy usage in these buildings we have major energy retrofit projects in design or in planning for buildings 32, 46, 68, 76, E14, and E25, and we expect this work will reduce overall MIT emissions by an additional 10 to 15%.

      Q: The Fast Forward plan acknowledges the challenges we face in our efforts to reach our campus emission reduction goals, in part due to the current state of New England’s electrical grid. How does MIT’s district energy system factor into our approach? 

      A: MIT’s district energy system is a network of underground pipes and power lines that moves energy from the Central Utilities Plant (CUP) around to the vast majority of Institute buildings to provide electricity, heating, and air conditioning. Using a closed-loop, central-source system like this enables MIT to operate more efficiently by using less energy to heat and cool its buildings and labs, and by maintaining better load control to accommodate seasonal variations in peak demand.

      When the new MIT campus was built in Cambridge in 1916, it included a centralized state-of-the-art steam and electrical power plant that would service the campus buildings. This central district energy approach allowed MIT to avoid having individual furnaces in each building and to easily incorporate progressively cleaner fuel sources campus-wide over the years. After starting with coal as a primary energy source, MIT transitioned to fuel oil, then to natural gas, and then to cogeneration in 1995 — and each step has made the campus more energy efficient. Our continuous investment in a centralized infrastructure has facilitated our ability to improve energy efficiency while adding capacity; as new technologies become available, we can implement them across the entire campus. Our district energy system is very adaptable to seasonal variations in demand for cooling, heating and electricity, and builds upon decades of centralized investments in energy-efficient infrastructure.

      This past year, MIT completed a major upgrade of the district energy system whereby the majority of buildings on campus now benefit from the most advanced cogeneration technology for combined heating, cooling, and power delivery. This system generates electrical power that produces 15 to 25% less carbon than the current New England grid. We also have the ability to export power during times when the grid is most stressed, which contributes to the resiliency of local energy systems. On the flip side, any time the grid is a cleaner option, MIT is able to import a higher amount of electricity from the utility by distributing this energy through our centralized system. In fact, it’s important to note that we have the ability to import 100% of our electrical energy from the grid as it becomes cleaner. We anticipate that this will happen as the next major wave of technology innovation unfolds and the abundance of offshore wind and other renewable resources increases as anticipated by the end of this decade. As the grid gets greener, our adaptable district energy system will bring us closer to meeting our decarbonization goals.

      MIT’s ability to adapt its system and use new technologies is crucial right now as we work in collaboration with faculty, students, industry experts, peer institutions, and the cities of Cambridge and Boston to evaluate various strategies, opportunities, and constraints. In terms of evolving into a next-generation district energy system, we are reviewing options such as electric steam boilers and industrial-scale heat pumps, thermal batteries, geothermal exchange, micro-reactors, bio-based fuels, and green hydrogen produced from renewable energy. We are preparing to incorporate the most beneficial technologies into a blueprint that will get us to our 2050 goal.

      Q: What is MIT doing in the near term to reach the carbon-reduction goals of the climate action plan?

      A: In the near term, we are exploring several options, including enabling large-scale renewable energy projects and investing in verified carbon offset projects that reduce, avoid, or sequester carbon. In 2016, MIT joined a power purchase agreement (PPA) partnership that enabled the construction of a 650-acre solar farm in North Carolina and resulted in the early retirement of a nearby coal plant. We’ve documented a huge emissions savings from this, and we’re exploring how to do something similar on a much larger scale with a broader group of partners. As we seek out collaborative opportunities that enable the development of new renewable energy sources, we hope to provide a model for other institutions and organizations, as the original PPA did. Because PPAs accelerate the de-carbonization of regional electricity grids, they can have an enormous and far-reaching impact. We see these partnerships as an important component of achieving net zero emissions on campus as well as accelerating the de-carbonization of regional power grids — a transformation that must take place to reach zero emissions by 2050.

      Other near-term initiatives include enabling community solar power projects in Massachusetts to support the state’s renewable energy goals and provide opportunities for more property owners (municipalities, businesses, homeowners, etc.) to purchase affordable renewable energy. MIT is engaged with three of these projects; one of them is in operation today in Middleton, and the two others are scheduled to be built soon on Cape Cod.

      We’re joining the commonwealth and its cities, its organizations and utility providers on an unprecedented journey — the global transition to a clean energy system. Along the way, everything is going to change as technologies and the grid continue to evolve. Our focus is on both the near term and the future, as we plan a path into the next energy era. More

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      MIT accelerates efforts on path to carbon reduction goals

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      Under its “Fast Forward” climate action plan, which was announced in May 2021, MIT has set a goal of eliminating direct emissions from its campus by 2050. An important near-term milestone will be achieving net-zero emissions by 2026. Many other colleges and universities have set similar targets. What does it take to achieve such a dramatic reduction?

      Since 2014, when MIT launched a five-year plan for action on climate change, net campus emissions have been cut by 20 percent. To meet the 2026 target, and ultimately achieve zero direct emissions by 2050, the Institute is making its campus buildings dramatically more energy efficient, transitioning to electric vehicles (EVs), and enabling large-scale renewable energy projects, among other strategies.

      “This is an ‘all-in’ moment for MIT, and we’re taking comprehensive steps to address our carbon footprint,” says Glen Shor, executive vice president and treasurer. “Reducing our emissions to zero will be challenging, but it’s the right aspiration.”

      “As an energy-intensive campus in an urban setting, our ability to achieve this goal will, in part, depend on the capacity of the local power grid to support the electrification of buildings and transportation, and how ‘green’ that grid electricity will become over time,” says Joe Higgins, MIT’s vice president for campus services and stewardship. “It will also require breakthrough technology improvements and new public policies to drive their adoption. Many of those tech breakthroughs are being developed by our own faculty, and our teams are planning scenarios in anticipation of their arrival.”

      Working toward an energy-efficient campus

      The on-campus reductions have come primarily from a major upgrade to MIT’s Central Utilities Plant, which provides electricity, heating, and cooling for about 80 percent of all Institute buildings. The upgraded plant, which uses advanced cogeneration technology, became fully operational at the end of 2021 and is meeting campus energy needs at greater efficiency and lower carbon intensity (on average 15 to 25 percent cleaner) compared to the regional electricity grid. Carbon reductions from the increased efficiency provided by the enhanced plant are projected to counter the added greenhouse gas emissions caused by recently completed and planned construction and operation of new buildings on campus, especially energy-intensive laboratory buildings.

      Energy from the plant is delivered to campus buildings through MIT’s district energy system, a network of underground pipes and power lines providing electricity, heating, and air conditioning. With this adaptable system, MIT can introduce new technologies as they become available to increase the system’s energy efficiency. The system enables MIT to export power when the regional grid is under stress and to import electricity from the power grid as it becomes cleaner, likely over the next decade as the availability of offshore wind and renewable resources increases. “At the same time, we are reviewing additional technology options such as industrial-scale heat pumps, thermal batteries, geothermal exchange, microreactors, bio-based fuels, and green hydrogen produced from renewable energy,” Higgins says.

      Along with upgrades to the plant, MIT is gradually converting existing steam-based heating systems into more efficient hot-water systems. This long-term project to lower campus emissions requires replacing the vast network of existing steam pipes and infrastructure, and will be phased in as systems need to be replaced. Currently MIT has four buildings that are on a hot-water system, with five more buildings transitioning to hot water by the fall of 2022.  

      Minimizing emissions by implementing meaningful building efficiency standards has been an ongoing strategy in MIT’s climate mitigation efforts. In 2016, MIT made a commitment that all new campus construction and major renovation projects must earn at least Leadership in Energy and Environmental Design (LEED) Gold certification. To date, 24 spaces and buildings at MIT have earned a LEED designation, a performance-based rating system of a building’s environmental attributes associated with its design, construction, operations, and management.

      Current efficiency efforts focus on reducing energy in the 20 buildings that account for more than 50 percent of MIT’s energy usage. One such project under construction aims to improve energy efficiency in Building 46, which houses the Department of Brain and Cognitive Sciences and the Picower Institute for Learning and Memory and is the biggest energy user on the campus because of its large size and high concentration of lab spaces. Interventions include optimizing ventilation systems that will significantly reduce energy use while improving occupant comfort, and working with labs to implement programs such as fume hood hibernation and equipment adjustments. For example, raising ultralow freezer set points by 10 degrees can reduce their energy consumption by as much as 40 percent. Together, these measures are projected to yield a 35 percent reduction in emissions for Building 46, which would contribute to reducing campus-level emissions by 2 percent.

      Over the past decade, in addition to whole building intervention programs, the campus has taken targeted measures in over 100 campus buildings to add building insulation, replace old, inefficient windows, transition to energy-efficient lighting and mechanical systems, optimize lab ventilation systems, and install solar panels on solar-ready rooftops on campus — and will increase the capacity of renewable energy installations on campus by a minimum of 400 percent by 2026. These smaller scale contributions to overall emissions reductions are essential steps in a comprehensive campus effort.

      Electrification of buildings and vehicles

      With an eye to designing for “the next energy era,” says Higgins, MIT is looking to large-scale electrification of its buildings and district energy systems to reduce building use-associated emissions. Currently under renovation, the Metropolitan Storage Warehouse — which will house the MIT School of Architecture and Planning (SA+P) and the newly established MIT Morningside Academy for Design — will be the first building on campus to undergo this transformation by using electric heat pumps as its main heating and supplemental cooling source. The project team, consisting of campus engineering and construction teams as well as the designers, is working with SA+P faculty to design this innovative electrification project. The solution will move excess heat from the district energy infrastructure and nearby facilities to supply the heat pump system, creating a solution that uses less energy — resulting in fewer carbon emissions. 

      Next to building energy use, emissions from on-campus vehicles are a key target for reduction; one of the goals in the “Fast Forward” plan is the electrification of on-campus vehicles. This includes the expansion of electric vehicle charging stations, and work has begun on the promised 200 percent expansion of the number of stations on campus, from 120 to 360. Sites are being evaluated to make sure that all members of the MIT community have easy access to these facilities.

      The electrification also includes working toward replacing existing MIT-owned vehicles, from shuttle buses and vans to pickup trucks and passenger cars, as well as grounds maintenance equipment. Shu Yang Zhang, a junior in the Department of Materials Science and Engineering, is part of an Office of Sustainability student research team that carried out an evaluation of the options available for each type of vehicle and compared both their lifecycle costs and emissions.

      Zhang says the team examined “the specifics of the vehicles that we own, looking at key measures such as fuel economy and cargo capacity,” and determined what alternatives exist in each category. The team carried out a study of the costs for replacing existing vehicles with EVs on the market now, versus buying new gas vehicles or leaving the existing ones in place. They produced a set of specific recommendations about fleet vehicle replacement and charging infrastructure installation on campus that supports both commuters and an MIT EV fleet in the future. According to their estimates, Zhang says, “the costs should be not drastically different” in the long run for the new electric vehicles.

      Strength in numbers

      While a panoply of measures has contributed to the successful offsetting of emissions so far, the biggest single contributor was MIT’s creation of an innovative, collaborative power purchase agreement (PPA) that enabled the construction of a large solar farm in North Carolina, which in turn contributed to the early retirement of a large coal-fired power plant in that region. MIT is committed to buying 73 percent of the power generated by the new facility, which is equivalent to approximately 40 percent of the Institute’s electricity use.

      That PPA, which was a collaboration between three institutions, provided a template that has already been emulated by other institutions, in many cases enabling smaller organizations to take part in such a plan and achieve greater offsets of their carbon emissions than might have been possible acting on their own. Now, MIT is actively pursuing new, larger variations on that plan, which may include a wider variety of organizational participants, perhaps including local governments as well as institutions and nonprofits. The hope is that, as was the case with the original PPA, such collaborations could provide a model that other institutions and organizations may adopt as well.

      Strategic portfolio agreements like the PPA will help achieve net zero emissions on campus while accelerating the decarbonization of regional electricity grids — a transformation critical to achieving net zero emissions, alongside all the work that continues to reduce the direct emissions from the campus itself.

      “PPAs play an important role in MIT’s net zero strategy and have an immediate and significant impact in decarbonization of regional power grids by enabling renewable energy projects,” says Paul L. Joskow, the Elizabeth and James Killian Professor of Economics. “Many well-known U.S. companies and organizations that are seeking to enable and purchase CO2-free electricity have turned to long-term PPAs selected through a competitive procurement process to help to meet their voluntary internal decarbonization commitments. While there are still challenges regarding organizational procurements — including proper carbon emissions mitigation accounting, optimal contract design, and efficient integration into wholesale electricity markets — we are optimistic that MIT’s efforts and partnerships will contribute to resolving some of these issues.”

      Addressing indirect sources of emissions

      MIT’s examination of emissions is not limited to the campus itself but also the indirect sources associated with the Institute’s operations, research, and education. Of these indirect emissions, the three major ones are business travel, purchased goods and services, and construction of buildings, which are collectively larger than the total direct emissions from campus.

      The strategic sourcing team in the Office of the Vice President for Finance has been working to develop opportunities and guidelines for making it easier to purchase sustainable products, for everything from office paper to electronics to lab equipment. Jeremy Gregory, executive director of MIT’s Climate and Sustainability Consortium, notes that MIT’s characteristic independent spirit resists placing limits on what products researchers can buy, but, he says, “we have opportunities to centralize some of our efforts and empower our community to choose low-impact alternatives when making procurement decisions.”

      The path forward

      The process of identifying and implementing MIT’s carbon reductions will be supported, in part, by the Carbon Footprint Working Group, which was launched by the Climate Nucleus, a new body MIT created to manage the implementation of the “Fast Forward” climate plan. The nucleus includes a broad representation from MIT’s departments, labs, and centers that are working on climate change issues. “We’ve created this internal structure in an effort to integrate operational expertise with faculty and student research innovations,” says Director of Sustainability Julie Newman.

      Whatever measures end up being adopted to reduce energy and associated emissions, their results will be made available continuously to members of the MIT community in real-time, through a campus data gateway, Newman says — a degree of transparency that is exceptional in higher education. “If you’re interested in supporting all these efforts and following this,” she says, “you can track the progress via Energize MIT,” a set of online visualizations that display various measures of MIT’s energy usage and greenhouse gas emissions over time. More

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      Turning carbon dioxide into valuable products

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      Carbon dioxide (CO2) is a major contributor to climate change and a significant product of many human activities, notably industrial manufacturing. A major goal in the energy field has been to chemically convert emitted CO2 into valuable chemicals or fuels. But while CO2 is available in abundance, it has not yet been widely used to generate value-added products. Why not?

      The reason is that CO2 molecules are highly stable and therefore not prone to being chemically converted to a different form. Researchers have sought materials and device designs that could help spur that conversion, but nothing has worked well enough to yield an efficient, cost-effective system.

      Two years ago, Ariel Furst, the Raymond (1921) and Helen St. Laurent Career Development Professor of Chemical Engineering at MIT, decided to try using something different — a material that gets more attention in discussions of biology than of chemical engineering. Already, results from work in her lab suggest that her unusual approach is paying off.

      The stumbling block

      The challenge begins with the first step in the CO2 conversion process. Before being transformed into a useful product, CO2 must be chemically converted into carbon monoxide (CO). That conversion can be encouraged using electrochemistry, a process in which input voltage provides the extra energy needed to make the stable CO2 molecules react. The problem is that achieving the CO2-to-CO conversion requires large energy inputs — and even then, CO makes up only a small fraction of the products that are formed.

      To explore opportunities for improving this process, Furst and her research group focused on the electrocatalyst, a material that enhances the rate of a chemical reaction without being consumed in the process. The catalyst is key to successful operation. Inside an electrochemical device, the catalyst is often suspended in an aqueous (water-based) solution. When an electric potential (essentially a voltage) is applied to a submerged electrode, dissolved CO2 will — helped by the catalyst — be converted to CO.

      But there’s one stumbling block: The catalyst and the CO2 must meet on the surface of the electrode for the reaction to occur. In some studies, the catalyst is dispersed in the solution, but that approach requires more catalyst and isn’t very efficient, according to Furst. “You have to both wait for the diffusion of CO2 to the catalyst and for the catalyst to reach the electrode before the reaction can occur,” she explains. As a result, researchers worldwide have been exploring different methods of “immobilizing” the catalyst on the electrode.

      Connecting the catalyst and the electrode

      Before Furst could delve into that challenge, she needed to decide which of the two types of CO2 conversion catalysts to work with: the traditional solid-state catalyst or a catalyst made up of small molecules. In examining the literature, she concluded that small-molecule catalysts held the most promise. While their conversion efficiency tends to be lower than that of solid-state versions, molecular catalysts offer one important advantage: They can be tuned to emphasize reactions and products of interest.

      Two approaches are commonly used to immobilize small-molecule catalysts on an electrode. One involves linking the catalyst to the electrode by strong covalent bonds — a type of bond in which atoms share electrons; the result is a strong, essentially permanent connection. The other sets up a non-covalent attachment between the catalyst and the electrode; unlike a covalent bond, this connection can easily be broken.

      Neither approach is ideal. In the former case, the catalyst and electrode are firmly attached, ensuring efficient reactions; but when the activity of the catalyst degrades over time (which it will), the electrode can no longer be accessed. In the latter case, a degraded catalyst can be removed; but the exact placement of the small molecules of the catalyst on the electrode can’t be controlled, leading to an inconsistent, often decreasing, catalytic efficiency — and simply increasing the amount of catalyst on the electrode surface without concern for where the molecules are placed doesn’t solve the problem.

      What was needed was a way to position the small-molecule catalyst firmly and accurately on the electrode and then release it when it degrades. For that task, Furst turned to what she and her team regard as a kind of “programmable molecular Velcro”: deoxyribonucleic acid, or DNA.

      Adding DNA to the mix

      Mention DNA to most people, and they think of biological functions in living things. But the members of Furst’s lab view DNA as more than just genetic code. “DNA has these really cool physical properties as a biomaterial that people don’t often think about,” she says. “DNA can be used as a molecular Velcro that can stick things together with very high precision.”

      Furst knew that DNA sequences had previously been used to immobilize molecules on surfaces for other purposes. So she devised a plan to use DNA to direct the immobilization of catalysts for CO2 conversion.

      Her approach depends on a well-understood behavior of DNA called hybridization. The familiar DNA structure is a double helix that forms when two complementary strands connect. When the sequence of bases (the four building blocks of DNA) in the individual strands match up, hydrogen bonds form between complementary bases, firmly linking the strands together.

      Using that behavior for catalyst immobilization involves two steps. First, the researchers attach a single strand of DNA to the electrode. Then they attach a complementary strand to the catalyst that is floating in the aqueous solution. When the latter strand gets near the former, the two strands hybridize; they become linked by multiple hydrogen bonds between properly paired bases. As a result, the catalyst is firmly affixed to the electrode by means of two interlocked, self-assembled DNA strands, one connected to the electrode and the other to the catalyst.

      Better still, the two strands can be detached from one another. “The connection is stable, but if we heat it up, we can remove the secondary strand that has the catalyst on it,” says Furst. “So we can de-hybridize it. That allows us to recycle our electrode surfaces — without having to disassemble the device or do any harsh chemical steps.”

      Experimental investigation

      To explore that idea, Furst and her team — postdocs Gang Fan and Thomas Gill, former graduate student Nathan Corbin PhD ’21, and former postdoc Amruta Karbelkar — performed a series of experiments using three small-molecule catalysts based on porphyrins, a group of compounds that are biologically important for processes ranging from enzyme activity to oxygen transport. Two of the catalysts involve a synthetic porphyrin plus a metal center of either cobalt or iron. The third catalyst is hemin, a natural porphyrin compound used to treat porphyria, a set of disorders that can affect the nervous system. “So even the small-molecule catalysts we chose are kind of inspired by nature,” comments Furst.

      In their experiments, the researchers first needed to modify single strands of DNA and deposit them on one of the electrodes submerged in the solution inside their electrochemical cell. Though this sounds straightforward, it did require some new chemistry. Led by Karbelkar and third-year undergraduate researcher Rachel Ahlmark, the team developed a fast, easy way to attach DNA to electrodes. For this work, the researchers’ focus was on attaching DNA, but the “tethering” chemistry they developed can also be used to attach enzymes (protein catalysts), and Furst believes it will be highly useful as a general strategy for modifying carbon electrodes.

      Once the single strands of DNA were deposited on the electrode, the researchers synthesized complementary strands and attached to them one of the three catalysts. When the DNA strands with the catalyst were added to the solution in the electrochemical cell, they readily hybridized with the DNA strands on the electrode. After half-an-hour, the researchers applied a voltage to the electrode to chemically convert CO2 dissolved in the solution and used a gas chromatograph to analyze the makeup of the gases produced by the conversion.

      The team found that when the DNA-linked catalysts were freely dispersed in the solution, they were highly soluble — even when they included small-molecule catalysts that don’t dissolve in water on their own. Indeed, while porphyrin-based catalysts in solution often stick together, once the DNA strands were attached, that counterproductive behavior was no longer evident.

      The DNA-linked catalysts in solution were also more stable than their unmodified counterparts. They didn’t degrade at voltages that caused the unmodified catalysts to degrade. “So just attaching that single strand of DNA to the catalyst in solution makes those catalysts more stable,” says Furst. “We don’t even have to put them on the electrode surface to see improved stability.” When converting CO2 in this way, a stable catalyst will give a steady current over time. Experimental results showed that adding the DNA prevented the catalyst from degrading at voltages of interest for practical devices. Moreover, with all three catalysts in solution, the DNA modification significantly increased the production of CO per minute.

      Allowing the DNA-linked catalyst to hybridize with the DNA connected to the electrode brought further improvements, even compared to the same DNA-linked catalyst in solution. For example, as a result of the DNA-directed assembly, the catalyst ended up firmly attached to the electrode, and the catalyst stability was further enhanced. Despite being highly soluble in aqueous solutions, the DNA-linked catalyst molecules remained hybridized at the surface of the electrode, even under harsh experimental conditions.

      Immobilizing the DNA-linked catalyst on the electrode also significantly increased the rate of CO production. In a series of experiments, the researchers monitored the CO production rate with each of their catalysts in solution without attached DNA strands — the conventional setup — and then with them immobilized by DNA on the electrode. With all three catalysts, the amount of CO generated per minute was far higher when the DNA-linked catalyst was immobilized on the electrode.

      In addition, immobilizing the DNA-linked catalyst on the electrode greatly increased the “selectivity” in terms of the products. One persistent challenge in using CO2 to generate CO in aqueous solutions is that there is an inevitable competition between the formation of CO and the formation of hydrogen. That tendency was eased by adding DNA to the catalyst in solution — and even more so when the catalyst was immobilized on the electrode using DNA. For both the cobalt-porphyrin catalyst and the hemin-based catalyst, the formation of CO relative to hydrogen was significantly higher with the DNA-linked catalyst on the electrode than in solution. With the iron-porphyrin catalyst they were about the same. “With the iron, it doesn’t matter whether it’s in solution or on the electrode,” Furst explains. “Both of them have selectivity for CO, so that’s good, too.”

      Progress and plans

      Furst and her team have now demonstrated that their DNA-based approach combines the advantages of the traditional solid-state catalysts and the newer small-molecule ones. In their experiments, they achieved the highly efficient chemical conversion of CO2 to CO and also were able to control the mix of products formed. And they believe that their technique should prove scalable: DNA is inexpensive and widely available, and the amount of catalyst required is several orders of magnitude lower when it’s immobilized using DNA.

      Based on her work thus far, Furst hypothesizes that the structure and spacing of the small molecules on the electrode may directly impact both catalytic efficiency and product selectivity. Using DNA to control the precise positioning of her small-molecule catalysts, she plans to evaluate those impacts and then extrapolate design parameters that can be applied to other classes of energy-conversion catalysts. Ultimately, she hopes to develop a predictive algorithm that researchers can use as they design electrocatalytic systems for a wide variety of applications.

      This research was supported by a grant from the MIT Energy Initiative Seed Fund.

      This article appears in the Spring 2022 issue of Energy Futures, the magazine of the MIT Energy Initiative. More

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      MIT students contribute to success of historic fusion experiment

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      For more than half a century, researchers around the world have been engaged in attempts to achieve fusion ignition in a laboratory, a grand challenge of the 21st century. The High-Energy-Density Physics (HEDP) group at MIT’s Plasma Science and Fusion Center has focused on an approach called inertial confinement fusion (ICF), which uses lasers to implode a pellet of fuel in a quest for ignition. This group, including nine former and current MIT students, was crucial to an historic ICF ignition experiment performed in 2021; the results were published on the anniversary of that success.

      On Aug. 8, 2021, researchers at the National Ignition Facility (NIF), Lawrence Livermore National Laboratory (LLNL), used 192 laser beams to illuminate the inside of a tiny gold cylinder encapsulating a spherical capsule filled with deuterium-tritium fuel in their quest to produce significant fusion energy. Although researchers had followed this process many times before, using different parameters, this time the ensuing implosion produced an historic fusion yield of 1.37 megaJoules, as measured by a suite of neutron diagnostics. These included the MIT-developed and analyzed Magnetic Recoil Spectrometer (MRS). This result was published in Physical Review Letters on Aug. 8, the one-year anniversary of the ground-breaking development, unequivocally indicating that the first controlled fusion experiment reached ignition.

      Governed by the Lawson criterion, a plasma ignites when the internal fusion heating power is high enough to overcome the physical processes that cool the fusion plasma, creating a positive thermodynamic feedback loop that very rapidly increases the plasma temperature. In the case of ICF, ignition is a state where the fusion plasma can initiate a “fuel burn propagation” into the surrounding dense and cold fuel, enabling the possibility of high fusion-energy gain.

      “This historic result certainly demonstrates that the ignition threshold is a real concept, with well-predicted theoretical calculations, and that a fusion plasma can be ignited in a laboratory” says HEDP Division Head Johan Frenje.

      The HEDP division has contributed to the success of the ignition program at the NIF for more than a decade by providing and using a dozen diagnostics, implemented by MIT PhD students and staff, which have been critical for assessing the performance of an implosion. The hundreds of co-authors on the paper attest to the collaborative effort that went into this milestone. MIT’s contributors included the only student co-authors.

      “The students are responsible for implementing and using a diagnostic to obtain data important to the ICF program at the NIF, says Frenje. “Being responsible for running a diagnostic at the NIF has allowed them to actively participate in the scientific dialog and thus get directly exposed to cutting-edge science.”

      Students involved from the MIT Department of Physics were Neel Kabadi, Graeme Sutcliffe, Tim Johnson, Jacob Pearcy, and Ben Reichelt; students from the Department of Nuclear Science and Engineering included Brandon Lahmann, Patrick Adrian, and Justin Kunimune.

      In addition, former student Alex Zylstra PhD ’15, now a physicist at LLNL, was the experimental lead of this record implosion experiment. More

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      High energy and hungry for the hardest problems

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      A high school track star and valedictorian, Anne White has always relished moving fast and clearing high hurdles. Since joining the Department of Nuclear Science and Engineering (NSE) in 2009 she has produced path-breaking fusion research, helped attract a more diverse cohort of students and scholars into the discipline, and, during a worldwide pandemic, assumed the role of department head as well as co-lead of an Institute-wide initiative to address climate change. For her exceptional leadership, innovation, and accomplishments in education and research, White was named the School of Engineering Distinguished Professor of Engineering in July 2020.

      But White declares little interest in recognition or promotions. “I don’t care about all that stuff,” she says. She’s in the race for much bigger stakes. “I want to find ways to save the world with nuclear,” she says.

      Tackling turbulence

      It was this goal that drew White to MIT. Her research, honed during graduate studies at the University of California at Los Angeles, involved developing a detailed understanding of conditions inside fusion devices, and resolving issues critical to realizing the vision of fusion energy — a carbon-free, nearly limitless source of power generated by 150-million-degree plasma.

      Harnessing this superheated, gaseous form of matter requires a special donut-shaped device called a tokamak, which contains the plasma within magnetic fields. When White entered fusion around the turn of the millennium, models of plasma behavior in tokamaks didn’t reliably match observed or experimental conditions. She was determined to change that picture, working with MIT’s state-of-the-art research tokamak, Alcator C-Mod.

      Play video

      Alcator C-Mod Tokamak Tour

      White believed solving the fusion puzzle meant getting a handle on plasma turbulence — the process by which charged atomic particles, breaking out of magnetic confinement, transport heat from the core to the cool edges of the tokamak. Although researchers knew that fusion energy depends on containing and controlling the heat of plasma reactions, White recalls that when she began grad school, “it was not widely accepted that turbulence was important, and that it was central to heat transport. She “felt it was critical to compare experimental measurements to first principles physics models, so we could demonstrate the significance of turbulence and give tokamak models better predictive ability.”

      In a series of groundbreaking studies, White’s team created the tools for measuring turbulence in different conditions, and developed computational models that could account for variations in turbulence, all validated by experiments. She was one of the first fusion scientists both to perform experiments and conduct simulations. “We lived in the domain between these two worlds,” she says.

      White’s turbulence models opened up approaches for managing turbulence and maximizing tokamak performance, paving the way for net-energy fusion energy devices, including ITER, the world’s largest fusion experiment, and SPARC, a compact, high-magnetic-field tokamak, a collaboration between MIT’s Plasma Science and Fusion Center and Commonwealth Fusion Systems.

      Laser-focused on turbulence

      Growing up in the desert city of Yuma, Arizona, White spent her free time outdoors, hiking and camping. “I was always in the space of protecting the environment,” she says. The daughter of two lawyers who taught her “to argue quickly and efficiently,” she excelled in math and physics in high school. Awarded a full ride at the University of Arizona, she was intent on a path in science, one where she could tackle problems like global warming, as it was known then. Physics seemed like the natural concentration for her.

      But there was unexpected pushback. The physics advisor believed her physics grades were lackluster. “I said, ‘Who cares what this guy thinks; I’ll take physics classes anyway,’” recalls White. Being tenacious and “thick skinned,” says White, turned out to be life-altering. “I took nuclear physics, which opened my eyes to fission, which then set me off on a path of understanding nuclear power and advanced nuclear systems,” she says. Math classes introduced her to chaotic systems, and she decided she wanted to study turbulence. Then, at a Society of Physics Students meeting White says she attended for the free food, she learned about fusion.

      “I realized this was what I wanted to do,” says White. “I became totally laser focused on turbulence and tokamaks.”

      At UCLA, she began to develop instruments and methods for measuring and modeling plasma turbulence, working on three different fusion research reactors, and earning fellowships from the Department of Energy (DOE) during her graduate and post-graduate years in fusion energy science. At MIT, she received a DOE Early Career Award that enabled her to build a research team that she now considers her “legacy.”

      As she expanded her research portfolio, White was also intent on incorporating fusion into the NSE curriculum at the undergraduate and graduate level, and more broadly, on making NSE a destination for students concerned about climate change. In recognition of her efforts, she received the 2014 Junior Bose Teaching Award. She also helped design the EdX course, Nuclear Engineering: Science, Systems and Society, introducing thousands of online learners to the potential of the field. “I have to be in the classroom,” she says. “I have to be with students, interacting, and sharing knowledge and lines of inquiry with them.”

      But even as she deepened her engagement with teaching and with her fusion research, which was helping spur development of new fusion energy technologies, White could not resist leaping into a consequential new undertaking: chairing the department. “It sounds cheesy, but I did it for my kid,” she says. “I can be helpful working on fusion, but I thought, what if I can help more by enabling other people across all areas of nuclear? This department gave me so much, I wanted to give back.”

      Although the pandemic struck just months after she stepped into the role in 2019, White propelled the department toward a new strategic plan. “It captures all the urgency and passion of the faculty, and is attractive to new students, with more undergraduates enrolling and more graduate students applying,” she says. White sees the department advancing the broader goals of the field, “articulating why nuclear is fundamentally important across many dimensions for carbon-free electricity and generation.” This means getting students involved in advanced fission technologies such as nuclear batteries and small modular reactors, as well as giving them an education in fusion that will help catalyze a nascent energy industry.

      Restless for a challenge

      White feels she’s still growing into the leadership role. “I’m really enthusiastic and sometimes too intense for people, so I have to dial it back during challenging conversations,” she says. She recently completed a Harvard Business School course on leadership.

      As the recently named co-chair of MIT’s Climate Nucleus (along with Professor Noelle Selin), charged with overseeing MIT’s campus initiatives around climate change, White says she draws on a repertoire of skills that come naturally to her: listening carefully, building consensus, and seeing value in the diversity of opinion. She is optimistic about mobilizing the Institute around goals to lower MIT’s carbon footprint, “using the entire campus as a research lab,” she says.

      In the midst of this push, White continues to advance projects of concern to her, such as making nuclear physics education more accessible. She developed an in-class module involving a simple particle detector for measuring background radiation. “Any high school or university student could build this experiment in 10 minutes and see alpha particle clusters and muons,” she says.

      White is also planning to host “Rising Stars,” an international conference intended to help underrepresented groups break barriers to entry in the field of nuclear science and engineering. “Grand intellectual challenges like saving the world appeal to all genders and backgrounds,” she says.

      These projects, her departmental and institutional duties, and most recently a new job chairing DOE’s Fusion Energy Sciences Advisory Committee leave her precious little time for a life outside work. But she makes time for walks and backpacking with her husband and toddler son, and reading the latest books by female faculty colleagues, such as “The New Breed,” by Media Lab robotics researcher Kate Darling, and “When People Want Punishment,” by Lily Tsai, Ford Professor of Political Science. “There are so many things I don’t know and want to understand,” says White.

      Yet even at leisure, White doesn’t slow down. “It’s restlessness: I love to learn, and anytime someone says a problem is hard, or impossible, I want to tackle it,” she says. There’s no time off, she believes, when the goal is “solving climate change and amplifying the work of other people trying to solve it.” More

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      in Environment

      High-energy and hungry for the hardest problems

      by

      A high school track star and valedictorian, Anne White has always relished moving fast and clearing high hurdles. Since joining the Department of Nuclear Science and Engineering (NSE) in 2009 she has produced path-breaking fusion research, helped attract a more diverse cohort of students and scholars into the discipline, and, during a worldwide pandemic, assumed the role of department head as well as co-lead of an Institute-wide initiative to address climate change. For her exceptional leadership, innovation, and accomplishments in education and research, White was named the School of Engineering Distinguished Professor of Engineering in July 2020.

      But White declares little interest in recognition or promotions. “I don’t care about all that stuff,” she says. She’s in the race for much bigger stakes. “I want to find ways to save the world with nuclear,” she says.

      Tackling turbulence

      It was this goal that drew White to MIT. Her research, honed during graduate studies at the University of California at Los Angeles, involved developing a detailed understanding of conditions inside fusion devices, and resolving issues critical to realizing the vision of fusion energy — a carbon-free, nearly limitless source of power generated by 150-million-degree plasma.

      Harnessing this superheated, gaseous form of matter requires a special donut-shaped device called a tokamak, which contains the plasma within magnetic fields. When White entered fusion around the turn of the millennium, models of plasma behavior in tokamaks didn’t reliably match observed or experimental conditions. She was determined to change that picture, working with MIT’s state-of-the-art research tokamak, Alcator C-Mod.

      Play video

      Alcator C-Mod Tokamak Tour

      White believed solving the fusion puzzle meant getting a handle on plasma turbulence — the process by which charged atomic particles, breaking out of magnetic confinement, transport heat from the core to the cool edges of the tokamak. Although researchers knew that fusion energy depends on containing and controlling the heat of plasma reactions, White recalls that when she began grad school, “it was not widely accepted that turbulence was important, and that it was central to heat transport. She “felt it was critical to compare experimental measurements to first principles physics models, so we could demonstrate the significance of turbulence and give tokamak models better predictive ability.”

      In a series of groundbreaking studies, White’s team created the tools for measuring turbulence in different conditions, and developed computational models that could account for variations in turbulence, all validated by experiments. She was one of the first fusion scientists both to perform experiments and conduct simulations. “We lived in the domain between these two worlds,” she says.

      White’s turbulence models opened up approaches for managing turbulence and maximizing tokamak performance, paving the way for net-energy fusion energy devices, including ITER, the world’s largest fusion experiment, and SPARC, a compact, high-magnetic-field tokamak, a collaboration between MIT’s Plasma Science and Fusion Center and Commonwealth Fusion Systems.

      Laser-focused on turbulence

      Growing up in the desert city of Yuma, Arizona, White spent her free time outdoors, hiking and camping. “I was always in the space of protecting the environment,” she says. The daughter of two lawyers who taught her “to argue quickly and efficiently,” she excelled in math and physics in high school. Awarded a full ride at the University of Arizona, she was intent on a path in science, one where she could tackle problems like global warming, as it was known then. Physics seemed like the natural concentration for her.

      But there was unexpected pushback. The physics advisor believed her physics grades were lackluster. “I said, ‘Who cares what this guy thinks; I’ll take physics classes anyway,’” recalls White. Being tenacious and “thick skinned,” says White, turned out to be life-altering. “I took nuclear physics, which opened my eyes to fission, which then set me off on a path of understanding nuclear power and advanced nuclear systems,” she says. Math classes introduced her to chaotic systems, and she decided she wanted to study turbulence. Then, at a Society of Physics Students meeting White says she attended for the free food, she learned about fusion.

      “I realized this was what I wanted to do,” says White. “I became totally laser focused on turbulence and tokamaks.”

      At UCLA, she began to develop instruments and methods for measuring and modeling plasma turbulence, working on three different fusion research reactors, and earning fellowships from the Department of Energy (DOE) during her graduate and post-graduate years in fusion energy science. At MIT, she received a DOE Early Career Award that enabled her to build a research team that she now considers her “legacy.”

      As she expanded her research portfolio, White was also intent on incorporating fusion into the NSE curriculum at the undergraduate and graduate level, and more broadly, on making NSE a destination for students concerned about climate change. In recognition of her efforts, she received the 2014 Junior Bose Teaching Award. She also helped design the EdX course, Nuclear Engineering: Science, Systems and Society, introducing thousands of online learners to the potential of the field. “I have to be in the classroom,” she says. “I have to be with students, interacting, and sharing knowledge and lines of inquiry with them.”

      But even as she deepened her engagement with teaching and with her fusion research, which was helping spur development of new fusion energy technologies, White could not resist leaping into a consequential new undertaking: chairing the department. “It sounds cheesy, but I did it for my kid,” she says. “I can be helpful working on fusion, but I thought, what if I can help more by enabling other people across all areas of nuclear? This department gave me so much, I wanted to give back.”

      Although the pandemic struck just months after she stepped into the role in 2019, White propelled the department toward a new strategic plan. “It captures all the urgency and passion of the faculty, and is attractive to new students, with more undergraduates enrolling and more graduate students applying,” she says. White sees the department advancing the broader goals of the field, “articulating why nuclear is fundamentally important across many dimensions for carbon-free electricity and generation.” This means getting students involved in advanced fission technologies such as nuclear batteries and small modular reactors, as well as giving them an education in fusion that will help catalyze a nascent energy industry.

      Restless for a challenge

      White feels she’s still growing into the leadership role. “I’m really enthusiastic and sometimes too intense for people, so I have to dial it back during challenging conversations,” she says. She recently completed a Harvard Business School course on leadership.

      As the recently named co-chair of MIT’s Climate Nucleus (along with Professor Noelle Selin), charged with overseeing MIT’s campus initiatives around climate change, White says she draws on a repertoire of skills that come naturally to her: listening carefully, building consensus, and seeing value in the diversity of opinion. She is optimistic about mobilizing the Institute around goals to lower MIT’s carbon footprint, “using the entire campus as a research lab,” she says.

      In the midst of this push, White continues to advance projects of concern to her, such as making nuclear physics education more accessible. She developed an in-class module involving a simple particle detector for measuring background radiation. “Any high school or university student could build this experiment in 10 minutes and see alpha particle clusters and muons,” she says.

      White is also planning to host “Rising Stars,” an international conference intended to help underrepresented groups break barriers to entry in the field of nuclear science and engineering. “Grand intellectual challenges like saving the world appeal to all genders and backgrounds,” she says.

      These projects, her departmental and institutional duties, and most recently a new job chairing DOE’s Fusion Energy Sciences Advisory Committee leave her precious little time for a life outside work. But she makes time for walks and backpacking with her husband and toddler son, and reading the latest books by female faculty colleagues, such as “The New Breed,” by Media Lab robotics researcher Kate Darling, and “When People Want Punishment,” by Lily Tsai, Ford Professor of Political Science. “There are so many things I don’t know and want to understand,” says White.

      Yet even at leisure, White doesn’t slow down. “It’s restlessness: I love to learn, and anytime someone says a problem is hard, or impossible, I want to tackle it,” she says. There’s no time off, she believes, when the goal is “solving climate change and amplifying the work of other people trying to solve it.” More

    • 163 Shares159 Views

      in Energy

      A simple way to significantly increase lifetimes of fuel cells and other devices

      by

      In research that could jump-start work on a range of technologies including fuel cells, which are key to storing solar and wind energy, MIT researchers have found a relatively simple way to increase the lifetimes of these devices: changing the pH of the system.

      Fuel and electrolysis cells made of materials known as solid metal oxides are of interest for several reasons. For example, in the electrolysis mode, they are very efficient at converting electricity from a renewable source into a storable fuel like hydrogen or methane that can be used in the fuel cell mode to generate electricity when the sun isn’t shining or the wind isn’t blowing. They can also be made without using costly metals like platinum. However, their commercial viability has been hampered, in part, because they degrade over time. Metal atoms seeping from the interconnects used to construct banks of fuel/electrolysis cells slowly poison the devices.

      “What we’ve been able to demonstrate is that we can not only reverse that degradation, but actually enhance the performance above the initial value by controlling the acidity of the air-electrode interface,” says Harry L. Tuller, the R.P. Simmons Professor of Ceramics and Electronic Materials in MIT’s Department of Materials Science and Engineering (DMSE).

      The research, initially funded by the U.S. Department of Energy through the Office of Fossil Energy and Carbon Management’s (FECM) National Energy Technology Laboratory, should help the department meet its goal of significantly cutting the degradation rate of solid oxide fuel cells by 2035 to 2050.

      “Extending the lifetime of solid oxide fuels cells helps deliver the low-cost, high-efficiency hydrogen production and power generation needed for a clean energy future,” says Robert Schrecengost, acting director of FECM’s Division of Hydrogen with Carbon Management. “The department applauds these advancements to mature and ultimately commercialize these technologies so that we can provide clean and reliable energy for the American people.”

      “I’ve been working in this area my whole professional life, and what I’ve seen until now is mostly incremental improvements,” says Tuller, who was recently named a 2022 Materials Research Society Fellow for his career-long work in solid-state chemistry and electrochemistry. “People are normally satisfied with seeing improvements by factors of tens-of-percent. So, actually seeing much larger improvements and, as importantly, identifying the source of the problem and the means to work around it, issues that we’ve been struggling with for all these decades, is remarkable.”

      Says James M. LeBeau, the John Chipman Associate Professor of Materials Science and Engineering at MIT, who was also involved in the research, “This work is important because it could overcome [some] of the limitations that have prevented the widespread use of solid oxide fuel cells. Additionally, the basic concept can be applied to many other materials used for applications in the energy-related field.”

      A report describing the work was reported Aug. 11, in Energy & Environmental Science. Additional authors of the paper are Han Gil Seo, a DMSE postdoc; Anna Staerz, formerly a DMSE postdoc, now at Interuniversity Microelectronics Centre (IMEC) Belgium and soon to join the Colorado School of Mines faculty; Dennis S. Kim, a DMSE postdoc; Dino Klotz, a DMSE visiting scientist, now at Zurich Instruments; Michael Xu, a DMSE graduate student; and Clement Nicollet, formerly a DMSE postdoc, now at the Université de Nantes. Seo and Staerz contributed equally to the work.

      Changing the acidity

      A fuel/electrolysis cell has three principal parts: two electrodes (a cathode and anode) separated by an electrolyte. In the electrolysis mode, electricity from, say, the wind, can be used to generate storable fuel like methane or hydrogen. On the other hand, in the reverse fuel cell reaction, that storable fuel can be used to create electricity when the wind isn’t blowing.

      A working fuel/electrolysis cell is composed of many individual cells that are stacked together and connected by steel metal interconnects that include the element chrome to keep the metal from oxidizing. But “it turns out that at the high temperatures that these cells run, some of that chrome evaporates and migrates to the interface between the cathode and the electrolyte, poisoning the oxygen incorporation reaction,” Tuller says. After a certain point, the efficiency of the cell has dropped to a point where it is not worth operating any longer.

      “So if you can extend the life of the fuel/electrolysis cell by slowing down this process, or ideally reversing it, you could go a long way towards making it practical,” Tuller says.

      The team showed that you can do both by controlling the acidity of the cathode surface. They also explained what is happening.

      To achieve their results, the team coated the fuel/electrolysis cell cathode with lithium oxide, a compound that changes the relative acidity of the surface from being acidic to being more basic. “After adding a small amount of lithium, we were able to recover the initial performance of a poisoned cell,” Tuller says. When the engineers added even more lithium, the performance improved far beyond the initial value. “We saw improvements of three to four orders of magnitude in the key oxygen reduction reaction rate and attribute the change to populating the surface of the electrode with electrons needed to drive the oxygen incorporation reaction.”

      The engineers went on to explain what is happening by observing the material at the nanoscale, or billionths of a meter, with state-of-the-art transmission electron microscopy and electron energy loss spectroscopy at MIT.nano. “We were interested in understanding the distribution of the different chemical additives [chromium and lithium oxide] on the surface,” says LeBeau.

      They found that the lithium oxide effectively dissolves the chromium to form a glassy material that no longer serves to degrade the cathode performance.

      Applications for sensors, catalysts, and more

      Many technologies like fuel cells are based on the ability of the oxide solids to rapidly breathe oxygen in and out of their crystalline structures, Tuller says. The MIT work essentially shows how to recover — and speed up — that ability by changing the surface acidity. As a result, the engineers are optimistic that the work could be applied to other technologies including, for example, sensors, catalysts, and oxygen permeation-based reactors.

      The team is also exploring the effect of acidity on systems poisoned by different elements, like silica.

      Concludes Tuller: “As is often the case in science, you stumble across something and notice an important trend that was not appreciated previously. Then you test that concept further, and you discover that it is really very fundamental.”

      In addition to the DOE, this work was also funded by the National Research Foundation of Korea, the MIT Department of Materials Science and Engineering via Tuller’s appointment as the R.P. Simmons Professor of Ceramics and Electronic Materials, and the U.S. Air Force Office of Scientific Research. More

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      in Energy

      Designing zeolites, porous materials made to trap molecules

      by

      Zeolites are a class of minerals used in everything from industrial catalysts and chemical filters to laundry detergents and cat litter. They are mostly composed of silicon and aluminum — two abundant, inexpensive elements — plus oxygen; they have a crystalline structure; and most significantly, they are porous. Among the regularly repeating atomic patterns in them are tiny interconnected openings, or pores, that can trap molecules that just fit inside them, allow smaller ones to pass through, or block larger ones from entering. A zeolite can remove unwanted molecules from gases and liquids, or trap them temporarily and then release them, or hold them while they undergo rapid chemical reactions.

      Some zeolites occur naturally, but they take unpredictable forms and have variable-sized pores. “People synthesize artificial versions to ensure absolute purity and consistency,” says Rafael Gómez-Bombarelli, the Jeffrey Cheah Career Development Chair in Engineering in the Department of Materials Science and Engineering (DMSE). And they work hard to influence the size of the internal pores in hopes of matching the molecule or other particle they’re looking to capture.

      The basic recipe for making zeolites sounds simple. Mix together the raw ingredients — basically, silicon dioxide and aluminum oxide — and put them in a reactor for a few days at a high temperature and pressure. Depending on the ratio between the ingredients and the temperature, pressure, and timing, as the initial gel slowly solidifies into crystalline form, different zeolites emerge.

      But there’s one special ingredient to add “to help the system go where you want it to go,” says Gómez-Bombarelli. “It’s a molecule that serves as a template so that the zeolite you want will crystallize around it and create pores of the desired size and shape.”

      The so-called templating molecule binds to the material before it solidifies. As crystallization progresses, the molecule directs the structure, or “framework,” that forms around it. After crystallization, the temperature is raised and the templating molecule burns off, leaving behind a solid aluminosilicate material filled with open pores that are — given the correct templating molecule and synthesis conditions — just the right size and shape to recognize the targeted molecule.

      The zeolite conundrum

      Theoretical studies suggest that there should be hundreds of thousands of possible zeolites. But despite some 60 years of intensive research, only about 250 zeolites have been made. This is sometimes called the “zeolite conundrum.” Why haven’t more been made — especially now, when they could help ongoing efforts to decarbonize energy and the chemical industry?

      One challenge is figuring out the best recipe for making them: Factors such as the best ratio between the silicon and aluminum, what cooking temperature to use, and whether to stir the ingredients all influence the outcome. But the real key, the researchers say, lies in choosing a templating molecule that’s best for producing the intended zeolite framework. Making that match is difficult: There are hundreds of known templating molecules and potentially a million zeolites, and researchers are continually designing new molecules because millions more could be made and might work better.

      For decades, the exploration of how to synthesize a particular zeolite has been done largely by trial and error — a time-consuming, expensive, inefficient way to go about it. There has also been considerable effort to use “atomistic” (atom-by-atom) simulation to figure out what known or novel templating molecule to use to produce a given zeolite. But the experimental and modeling results haven’t generated reliable guidance. In many cases, researchers have carefully selected or designed a molecule to make a particular zeolite, but when they tried their molecule in the lab, the zeolite that formed wasn’t what they expected or desired. So they needed to start over.

      Those experiences illustrate what Gómez-Bombarelli and his colleagues believe is the problem that’s been plaguing zeolite design for decades. All the efforts — both experimental and theoretical — have focused on finding the templating molecule that’s best for forming a specific zeolite. But what if that templating molecule is also really good — or even better — at forming some other zeolite?

      To determine the “best” molecule for making a certain zeolite framework, and the “best” zeolite framework to act as host to a particular molecule, the researchers decided to look at both sides of the pairing. Daniel Schwalbe-Koda PhD ’22, a former member of Gómez-Bombarelli’s group and now a postdoc at Lawrence Livermore National Laboratory, describes the process as a sort of dance with molecules and zeolites in a room looking for partners. “Each molecule wants to find a partner zeolite, and each zeolite wants to find a partner molecule,” he says. “But it’s not enough to find a good dance partner from the perspective of only one dancer. The potential partner could prefer to dance with someone else, after all. So it needs to be a particularly good pairing.” The upshot: “You need to look from the perspective of each of them.”

      To find the best match from both perspectives, the researchers needed to try every molecule with every zeolite and quantify how well the pairings worked.

      A broader metric for evaluating pairs

      Before performing that analysis, the researchers defined a new “evaluating metric” that they could use to rank each templating molecule-zeolite pair. The standard metric for measuring the affinity between a molecule and a zeolite is “binding energy,” that is, how strongly the molecule clings to the zeolite or, conversely, how much energy is required to separate the two. While recognizing the value of that metric, the MIT-led team wanted to take more parameters into account.

      Their new evaluating metric therefore includes not only binding energy but also the size, shape, and volume of the molecule and the opening in the zeolite framework. And their approach calls for turning the molecule to different orientations to find the best possible fit.

      Affinity scores for all molecule-zeolite pairs based on that evaluating metric would enable zeolite researchers to answer two key questions: What templating molecule will form the zeolite that I want? And if I use that templating molecule, what other zeolites might it form instead? Using the molecule-zeolite affinity scores, researchers could first identify molecules that look good for making a desired zeolite. They could then rule out the ones that also look good for forming other zeolites, leaving a set of molecules deemed to be “highly selective” for making the desired zeolite.  

      Validating the approach: A rich literature

      But does their new metric work better than the standard one? To find out, the team needed to perform atomistic simulations using their new evaluating metric and then benchmark their results against experimental evidence reported in the literature. There are many thousands of journal articles reporting on experiments involving zeolites — in many cases, detailing not only the molecule-zeolite pairs and outcomes but also synthesis conditions and other details. Ferreting out articles with the information the researchers needed was a job for machine learning — in particular, for natural language processing.

      For that task, Gómez-Bombarelli and Schwalbe-Koda turned to their DMSE colleague Elsa Olivetti PhD ’07, the Esther and Harold E. Edgerton Associate Professor in Materials Science and Engineering. Using a literature-mining technique that she and a group of collaborators had developed, she and her DMSE team processed more than 2 million materials science papers, found some 90,000 relating to zeolites, and extracted 1,338 of them for further analysis. The yield was 549 templating molecules tested, 209 zeolite frameworks produced, and 5,663 synthesis routes followed.

      Based on those findings, the researchers used their new evaluating metric and a novel atomistic simulation technique to examine more than half-a-million templating molecule-zeolite pairs. Their results reproduced experimental outcomes reported in more than a thousand journal articles. Indeed, the new metric outperformed the traditional binding energy metric, and their simulations were orders of magnitude faster than traditional approaches.

      Ready for experimental investigations

      Now the researchers were ready to put their approach to the test: They would use it to design new templating molecules and try them out in experiments performed by a team led by Yuriy Román-Leshkov, the Robert T. Haslam (1911) Professor of Chemical Engineering, and a team from the Instituto de Tecnologia Química in Valencia, Spain, led by Manuel Moliner and Avelino Corma.

      One set of experiments focused on a zeolite called chabazite, which is used in catalytic converters for vehicles. Using their techniques, the researchers designed a new templating molecule for synthesizing chabazite, and the experimental results confirmed their approach. Their analyses had shown that the new templating molecule would be good for forming chabazite and not for forming anything else. “Its binding strength isn’t as high as other molecules for chabazite, so people hadn’t used it,” says Gómez-Bombarelli. “But it’s pretty good, and it’s not good for anything else, so it’s selective — and it’s way cheaper than the usual ones.”

      In addition, in their new molecule, the electrical charge is distributed differently than in the traditional ones, which led to new possibilities. The researchers found that by adjusting both the shape and charge of the molecule, they could control where the negative charge occurs on the pore that’s created in the final zeolite. “The charge placement that results can make the chabazite a much better catalyst than it was before,” says Gómez-Bombarelli. “So our same rules for molecule design also determine where the negative charge is going to end up, which can lead to whole different classes of catalysts.”

      Schwalbe-Koda describes another experiment that demonstrates the importance of molecular shape as well as the types of new materials made possible using the team’s approach. In one striking example, the team designed a templating molecule with a height and width that’s halfway between those of two molecules that are now commonly used—one for making chabazite and the other for making a zeolite called AEI. (Every new zeolite structure is examined by the International Zeolite Association and — once approved — receives a three-letter designation.)

      Experiments using that in-between templating molecule resulted in the formation of not one zeolite or the other, but a combination of the two in a single solid. “The result blends two different structures together in a way that the final result is better than the sum of its parts,” says Schwalbe-Koda. “The catalyst is like the one used in catalytic converters in today’s trucks — only better.” It’s more efficient in converting nitrogen oxides to harmless nitrogen gases and water, and — because of the two different pore sizes and the aluminosilicate composition — it works well on exhaust that’s fairly hot, as during normal operation, and also on exhaust that’s fairly cool, as during startup.

      Putting the work into practice

      As with all materials, the commercial viability of a zeolite will depend in part on the cost of making it. The researchers’ technique can identify promising templating molecules, but some of them may be difficult to synthesize in the lab. As a result, the overall cost of that molecule-zeolite combination may be too high to be competitive.

      Gómez-Bombarelli and his team therefore include in their assessment process a calculation of cost for synthesizing each templating molecule they identified — generally the most expensive part of making a given zeolite. They use a publicly available model devised in 2018 by Connor Coley PhD ’19, now the Henri Slezynger (1957) Career Development Assistant Professor of Chemical Engineering at MIT. The model takes into account all the starting materials and the step-by-step chemical reactions needed to produce the targeted templating molecule.

      However, commercialization decisions aren’t based solely on cost. Sometimes there’s a trade-off between cost and performance. “For instance, given our chabazite findings, would customers or the community trade a little bit of activity for a 100-fold decrease in the cost of the templating molecule?” says Gómez-Bombarelli. “The answer is likely yes. So we’ve made a tool that can help them navigate that trade-off.” And there are other factors to consider. For example, is this templating molecule truly novel, or have others already studied it — or perhaps even hold a patent on it?

      “While an algorithm can guide development of templating molecules and quantify specific molecule-zeolite matches, other types of assessments are best left to expert judgment,” notes Schwalbe-Koda. “We need a partnership between computational analysis and human intuition and experience.”

      To that end, the MIT researchers and their colleagues decided to share their techniques and findings with other zeolite researchers. Led by Schwalbe-Koda, they created an online database that they made publicly accessible and easy to use — an unusual step, given the competitive industries that rely on zeolites. The interactive website — zeodb.mit.edu — contains the researchers’ final metrics for templating molecule-zeolite pairs resulting from hundreds of thousands of simulations; all the identified journal articles, along with which molecules and zeolites were examined and what synthesis conditions were used; and many more details. Users are free to search and organize the data in any way that suits them.

      Gómez-Bombarelli, Schwalbe-Koda, and their colleagues hope that their techniques and the interactive website will help other researchers explore and discover promising new templating molecules and zeolites, some of which could have profound impacts on efforts to decarbonize energy and tackle climate change.

      This research involved a team of collaborators at MIT, the Instituto de Tecnologia Química (UPV-CSIC), and Stockholm University. The work was supported in part by the MIT Energy Initiative Seed Fund Program and by seed funds from the MIT International Science and Technology Initiative. Daniel Schwalbe-Koda was supported by an ExxonMobil-MIT Energy Fellowship in 2020–21.

      This article appears in the Spring 2022 issue of Energy Futures, the magazine of the MIT Energy Initiative. More