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      in Energy

      Designing zeolites, porous materials made to trap molecules

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      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

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      in Energy

      A new concept for low-cost batteries

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      As the world builds out ever larger installations of wind and solar power systems, the need is growing fast for economical, large-scale backup systems to provide power when the sun is down and the air is calm. Today’s lithium-ion batteries are still too expensive for most such applications, and other options such as pumped hydro require specific topography that’s not always available.

      Now, researchers at MIT and elsewhere have developed a new kind of battery, made entirely from abundant and inexpensive materials, that could help to fill that gap.

      The new battery architecture, which uses aluminum and sulfur as its two electrode materials, with a molten salt electrolyte in between, is described today in the journal Nature, in a paper by MIT Professor Donald Sadoway, along with 15 others at MIT and in China, Canada, Kentucky, and Tennessee.

      “I wanted to invent something that was better, much better, than lithium-ion batteries for small-scale stationary storage, and ultimately for automotive [uses],” explains Sadoway, who is the John F. Elliott Professor Emeritus of Materials Chemistry.

      In addition to being expensive, lithium-ion batteries contain a flammable electrolyte, making them less than ideal for transportation. So, Sadoway started studying the periodic table, looking for cheap, Earth-abundant metals that might be able to substitute for lithium. The commercially dominant metal, iron, doesn’t have the right electrochemical properties for an efficient battery, he says. But the second-most-abundant metal in the marketplace — and actually the most abundant metal on Earth — is aluminum. “So, I said, well, let’s just make that a bookend. It’s gonna be aluminum,” he says.

      Then came deciding what to pair the aluminum with for the other electrode, and what kind of electrolyte to put in between to carry ions back and forth during charging and discharging. The cheapest of all the non-metals is sulfur, so that became the second electrode material. As for the electrolyte, “we were not going to use the volatile, flammable organic liquids” that have sometimes led to dangerous fires in cars and other applications of lithium-ion batteries, Sadoway says. They tried some polymers but ended up looking at a variety of molten salts that have relatively low melting points — close to the boiling point of water, as opposed to nearly 1,000 degrees Fahrenheit for many salts. “Once you get down to near body temperature, it becomes practical” to make batteries that don’t require special insulation and anticorrosion measures, he says.

      The three ingredients they ended up with are cheap and readily available — aluminum, no different from the foil at the supermarket; sulfur, which is often a waste product from processes such as petroleum refining; and widely available salts. “The ingredients are cheap, and the thing is safe — it cannot burn,” Sadoway says.

      In their experiments, the team showed that the battery cells could endure hundreds of cycles at exceptionally high charging rates, with a projected cost per cell of about one-sixth that of comparable lithium-ion cells. They showed that the charging rate was highly dependent on the working temperature, with 110 degrees Celsius (230 degrees Fahrenheit) showing 25 times faster rates than 25 C (77 F).

      Surprisingly, the molten salt the team chose as an electrolyte simply because of its low melting point turned out to have a fortuitous advantage. One of the biggest problems in battery reliability is the formation of dendrites, which are narrow spikes of metal that build up on one electrode and eventually grow across to contact the other electrode, causing a short-circuit and hampering efficiency. But this particular salt, it happens, is very good at preventing that malfunction.

      The chloro-aluminate salt they chose “essentially retired these runaway dendrites, while also allowing for very rapid charging,” Sadoway says. “We did experiments at very high charging rates, charging in less than a minute, and we never lost cells due to dendrite shorting.”

      “It’s funny,” he says, because the whole focus was on finding a salt with the lowest melting point, but the catenated chloro-aluminates they ended up with turned out to be resistant to the shorting problem. “If we had started off with trying to prevent dendritic shorting, I’m not sure I would’ve known how to pursue that,” Sadoway says. “I guess it was serendipity for us.”

      What’s more, the battery requires no external heat source to maintain its operating temperature. The heat is naturally produced electrochemically by the charging and discharging of the battery. “As you charge, you generate heat, and that keeps the salt from freezing. And then, when you discharge, it also generates heat,” Sadoway says. In a typical installation used for load-leveling at a solar generation facility, for example, “you’d store electricity when the sun is shining, and then you’d draw electricity after dark, and you’d do this every day. And that charge-idle-discharge-idle is enough to generate enough heat to keep the thing at temperature.”

      This new battery formulation, he says, would be ideal for installations of about the size needed to power a single home or small to medium business, producing on the order of a few tens of kilowatt-hours of storage capacity.

      For larger installations, up to utility scale of tens to hundreds of megawatt hours, other technologies might be more effective, including the liquid metal batteries Sadoway and his students developed several years ago and which formed the basis for a spinoff company called Ambri, which hopes to deliver its first products within the next year. For that invention, Sadoway was recently awarded this year’s European Inventor Award.

      The smaller scale of the aluminum-sulfur batteries would also make them practical for uses such as electric vehicle charging stations, Sadoway says. He points out that when electric vehicles become common enough on the roads that several cars want to charge up at once, as happens today with gasoline fuel pumps, “if you try to do that with batteries and you want rapid charging, the amperages are just so high that we don’t have that amount of amperage in the line that feeds the facility.” So having a battery system such as this to store power and then release it quickly when needed could eliminate the need for installing expensive new power lines to serve these chargers.

      The new technology is already the basis for a new spinoff company called Avanti, which has licensed the patents to the system, co-founded by Sadoway and Luis Ortiz ’96 ScD ’00, who was also a co-founder of Ambri. “The first order of business for the company is to demonstrate that it works at scale,” Sadoway says, and then subject it to a series of stress tests, including running through hundreds of charging cycles.

      Would a battery based on sulfur run the risk of producing the foul odors associated with some forms of sulfur? Not a chance, Sadoway says. “The rotten-egg smell is in the gas, hydrogen sulfide. This is elemental sulfur, and it’s going to be enclosed inside the cells.” If you were to try to open up a lithium-ion cell in your kitchen, he says (and please don’t try this at home!), “the moisture in the air would react and you’d start generating all sorts of foul gases as well. These are legitimate questions, but the battery is sealed, it’s not an open vessel. So I wouldn’t be concerned about that.”

      The research team included members from Peking University, Yunnan University and the Wuhan University of Technology, in China; the University of Louisville, in Kentucky; the University of Waterloo, in Canada; Oak Ridge National Laboratory, in Tennessee; and MIT. The work was supported by the MIT Energy Initiative, the MIT Deshpande Center for Technological Innovation, and ENN Group. More

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      in Energy

      Stranded assets could exact steep costs on fossil energy producers and investors

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      A 2021 study in the journal Nature found that in order to avert the worst impacts of climate change, most of the world’s known fossil fuel reserves must remain untapped. According to the study, 90 percent of coal and nearly 60 percent of oil and natural gas must be kept in the ground in order to maintain a 50 percent chance that global warming will not exceed 1.5 degrees Celsius above preindustrial levels.

      As the world transitions away from greenhouse-gas-emitting activities to keep global warming well below 2 C (and ideally 1.5 C) in alignment with the Paris Agreement on climate change, fossil fuel companies and their investors face growing financial risks (known as transition risks), including the prospect of ending up with massive stranded assets. This ongoing transition is likely to significantly scale back fossil fuel extraction and coal-fired power plant operations, exacting steep costs — most notably asset value losses — on fossil-energy producers and shareholders.

      Now, a new study in the journal Climate Change Economics led by researchers at the MIT Joint Program on the Science and Policy of Global Change estimates the current global asset value of untapped fossil fuels through 2050 under four increasingly ambitious climate-policy scenarios. The least-ambitious scenario (“Paris Forever”) assumes that initial Paris Agreement greenhouse gas emissions-reduction pledges are upheld in perpetuity; the most stringent scenario (“Net Zero 2050”) adds coordinated international policy instruments aimed at achieving global net-zero emissions by 2050.

      Powered by the MIT Joint Program’s model of the world economy with detailed representation of the energy sector and energy industry assets over time, the study finds that the global net present value of untapped fossil fuel output through 2050 relative to a reference “No Policy” scenario ranges from $21.5 trillion (Paris Forever) to $30.6 trillion (Net Zero 2050). The estimated global net present value of stranded assets in coal power generation through 2050 ranges from $1.3 to $2.3 trillion.

      “The more stringent the climate policy, the greater the volume of untapped fossil fuels, and hence the higher the potential asset value loss for fossil-fuel owners and investors,” says Henry Chen, a research scientist at the MIT Joint Program and the study’s lead author.

      The global economy-wide analysis presented in the study provides a more fine-grained assessment of stranded assets than those performed in previous studies. Firms and financial institutions may combine the MIT analysis with details on their own investment portfolios to assess their exposure to climate-related transition risk. More

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      in Environment

      Silk offers an alternative to some microplastics

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      Microplastics, tiny particles of plastic that are now found worldwide in the air, water, and soil, are increasingly recognized as a serious pollution threat, and have been found in the bloodstream of animals and people around the world.

      Some of these microplastics are intentionally added to a variety of products, including agricultural chemicals, paints, cosmetics, and detergents — amounting to an estimated 50,000 tons a year in the European Union alone, according to the European Chemicals Agency. The EU has already declared that these added, nonbiodegradable microplastics must be eliminated by 2025, so the search is on for suitable replacements, which do not currently exist.

      Now, a team of scientists at MIT and elsewhere has developed a system based on silk that could provide an inexpensive and easily manufactured substitute. The new process is described in a paper in the journal Small, written by MIT postdoc Muchun Liu, MIT professor of civil and environmental engineering Benedetto Marelli, and five others at the chemical company BASF in Germany and the U.S.

      The microplastics widely used in industrial products generally protect some specific active ingredient (or ingredients) from being degraded by exposure to air or moisture, until the time they are needed. They provide a slow release of the active ingredient for a targeted period of time and minimize adverse effects to its surroundings. For example, vitamins are often delivered in the form of microcapsules packed into a pill or capsule, and pesticides and herbicides are similarly enveloped. But the materials used today for such microencapsulation are plastics that persist in the environment for a long time. Until now, there has been no practical, economical substitute available that would biodegrade naturally.

      Much of the burden of environmental microplastics comes from other sources, such as the degradation over time of larger plastic objects such as bottles and packaging, and from the wear of car tires. Each of these sources may require its own kind of solutions for reducing its spread, Marelli says. The European Chemical Agency has estimated that the intentionally added microplastics represent approximately 10-15 percent of the total amount in the environment, but this source may be relatively easy to address using this nature-based biodegradable replacement, he says.

      “We cannot solve the whole microplastics problem with one solution that fits them all,” he says. “Ten percent of a big number is still a big number. … We’ll solve climate change and pollution of the world one percent at a time.”

      Unlike the high-quality silk threads used for fine fabrics, the silk protein used in the new alternative material is widely available and less expensive, Liu says. While silkworm cocoons must be painstakingly unwound to produce the fine threads needed for fabric, for this use, non-textile-quality cocoons can be used, and the silk fibers can simply be dissolved using a scalable water-based process. The processing is so simple and tunable that the resulting material can be adapted to work on existing manufacturing equipment, potentially providing a simple “drop in” solution using existing factories.

      Silk is recognized as safe for food or medical use, as it is nontoxic and degrades naturally in the body. In lab tests, the researchers demonstrated that the silk-based coating material could be used in existing, standard spray-based manufacturing equipment to make a standard water-soluble microencapsulated herbicide product, which was then tested in a greenhouse on a corn crop. The test showed it worked even better than an existing commercial product, inflicting less damage to the plants, Liu says.

      While other groups have proposed degradable encapsulation materials that may work at a small laboratory scale, Marelli says, “there is a strong need to achieve encapsulation of high-content actives to open the door to commercial use. The only way to have an impact is where we can not only replace a synthetic polymer with a biodegradable counterpart, but also achieve performance that is the same, if not better.”

      The secret to making the material compatible with existing equipment, Liu explains, is in the tunability of the silk material. By precisely adjusting the polymer chain arrangements of silk materials and addition of a surfactant, it is possible to fine-tune the properties of the resulting coatings once they dry out and harden. The material can be hydrophobic (water-repelling) even though it is made and processed in a water solution, or it can be hydrophilic (water-attracting), or anywhere in between, and for a given application it can be made to match the characteristics of the material it is being used to replace.

      In order to arrive at a practical solution, Liu had to develop a way of freezing the forming droplets of encapsulated materials as they were forming, to study the formation process in detail. She did this using a special spray-freezing system, and was able to observe exactly how the encapsulation works in order to control it better. Some of the encapsulated “payload” materials, whether they be pesticides or nutrients or enzymes, are water-soluble and some are not, and they interact in different ways with the coating material.

      “To encapsulate different materials, we have to study how the polymer chains interact and whether they are compatible with different active materials in suspension,” she says. The payload material and the coating material are mixed together in a solution and then sprayed. As droplets form, the payload tends to be embedded in a shell of the coating material, whether that’s the original synthetic plastic or the new silk material.

      The new method can make use of low-grade silk that is unusable for fabrics, and large quantities of which are currently discarded because they have no significant uses, Liu says. It can also use used, discarded silk fabric, diverting that material from being disposed of in landfills.

      Currently, 90 percent of the world’s silk production takes place in China, Marelli says, but that’s largely because China has perfected the production of the high-quality silk threads needed for fabrics. But because this process uses bulk silk and has no need for that level of quality, production could easily be ramped up in other parts of the world to meet local demand if this process becomes widely used, he says.

      “This elegant and clever study describes a sustainable and biodegradable silk-based replacement for microplastic encapsulants, which are a pressing environmental challenge,” says Alon Gorodetsky, an associate professor of chemical and biomolecular engineering at the University of California at Irvine, who was not associated with this research. “The modularity of the described materials and the scalability of the manufacturing processes are key advantages that portend well for translation to real-world applications.”

      This process “represents a potentially highly significant advance in active ingredient delivery for a range of industries, particularly agriculture,” says Jason White, director of the Connecticut Agricultural Experiment Station, who also was not associated with this work. “Given the current and future challenges related to food insecurity, agricultural production, and a changing climate, novel strategies such as this are greatly needed.”

      The research team also included Pierre-Eric Millard, Ophelie Zeyons, Henning Urch, Douglas Findley and Rupert Konradi from the BASF corporation, in Germany and in the U.S. The work was supported by BASF through the Northeast Research Alliance (NORA). More

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      in Energy

      Getting the carbon out of India’s heavy industries

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      The world’s third largest carbon emitter after China and the United States, India ranks seventh in a major climate risk index. Unless India, along with the nearly 200 other signatory nations of the Paris Agreement, takes aggressive action to keep global warming well below 2 degrees Celsius relative to preindustrial levels, physical and financial losses from floods, droughts, and cyclones could become more severe than they are today. So, too, could health impacts associated with the hazardous air pollution levels now affecting more than 90 percent of its population.  

      To address both climate and air pollution risks and meet its population’s escalating demand for energy, India will need to dramatically decarbonize its energy system in the coming decades. To that end, its initial Paris Agreement climate policy pledge calls for a reduction in carbon dioxide intensity of GDP by 33-35 percent by 2030 from 2005 levels, and an increase in non-fossil-fuel-based power to about 40 percent of cumulative installed capacity in 2030. At the COP26 international climate change conference, India announced more aggressive targets, including the goal of achieving net-zero emissions by 2070.

      Meeting its climate targets will require emissions reductions in every economic sector, including those where emissions are particularly difficult to abate. In such sectors, which involve energy-intensive industrial processes (production of iron and steel; nonferrous metals such as copper, aluminum, and zinc; cement; and chemicals), decarbonization options are limited and more expensive than in other sectors. Whereas replacing coal and natural gas with solar and wind could lower carbon dioxide emissions in electric power generation and transportation, no easy substitutes can be deployed in many heavy industrial processes that release CO2 into the air as a byproduct.

      However, other methods could be used to lower the emissions associated with these processes, which draw upon roughly 50 percent of India’s natural gas, 25 percent of its coal, and 20 percent of its oil. Evaluating the potential effectiveness of such methods in the next 30 years, a new study in the journal Energy Economics led by researchers at the MIT Joint Program on the Science and Policy of Global Change is the first to explicitly explore emissions-reduction pathways for India’s hard-to-abate sectors.

      Using an enhanced version of the MIT Economic Projection and Policy Analysis (EPPA) model, the study assesses existing emissions levels in these sectors and projects how much they can be reduced by 2030 and 2050 under different policy scenarios. Aimed at decarbonizing industrial processes, the scenarios include the use of subsidies to increase electricity use, incentives to replace coal with natural gas, measures to improve industrial resource efficiency, policies to put a price on carbon, carbon capture and storage (CCS) technology, and hydrogen in steel production.

      The researchers find that India’s 2030 Paris Agreement pledge may still drive up fossil fuel use and associated greenhouse gas emissions, with projected carbon dioxide emissions from hard-to-abate sectors rising by about 2.6 times from 2020 to 2050. But scenarios that also promote electrification, natural gas support, and resource efficiency in hard-to-abate sectors can lower their CO2 emissions by 15-20 percent.

      While appearing to move the needle in the right direction, those reductions are ultimately canceled out by increased demand for the products that emerge from these sectors. So what’s the best path forward?

      The researchers conclude that only the incentive of carbon pricing or the advance of disruptive technology can move hard-to-abate sector emissions below their current levels. To achieve significant emissions reductions, they maintain, the price of carbon must be high enough to make CCS economically viable. In that case, reductions of 80 percent below current levels could be achieved by 2050.

      “Absent major support from the government, India will be unable to reduce carbon emissions in its hard-to-abate sectors in alignment with its climate targets,” says MIT Joint Program deputy director Sergey Paltsev, the study’s lead author. “A comprehensive government policy could provide robust incentives for the private sector in India and generate favorable conditions for foreign investments and technology advances. We encourage decision-makers to use our findings to design efficient pathways to reduce emissions in those sectors, and thereby help lower India’s climate and air pollution-related health risks.” More

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      in Energy

      Making hydrogen power a reality

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      For decades, government and industry have looked to hydrogen as a potentially game-changing tool in the quest for clean energy. As far back as the early days of the Clinton administration, energy sector observers and public policy experts have extolled the virtues of hydrogen — to the point that some people have joked that hydrogen is the energy of the future, “and always will be.”

      Even as wind and solar power have become commonplace in recent years, hydrogen has been held back by high costs and other challenges. But the fuel may finally be poised to have its moment. At the MIT Energy Initiative Spring Symposium — entitled “Hydrogen’s role in a decarbonized energy system” — experts discussed hydrogen production routes, hydrogen consumption markets, the path to a robust hydrogen infrastructure, and policy changes needed to achieve a “hydrogen future.”

      During one panel, “Options for producing low-carbon hydrogen at scale,” four experts laid out existing and planned efforts to leverage hydrogen for decarbonization. 

      “The race is on”

      Huyen N. Dinh, a senior scientist and group manager at the National Renewable Energy Laboratory (NREL), is the director of HydroGEN, a consortium of several U.S. Department of Energy (DOE) national laboratories that accelerates research and development of innovative and advanced water splitting materials and technologies for clean, sustainable, and low-cost hydrogen production.

      For the past 14 years, Dinh has worked on fuel cells and hydrogen production for NREL. “We think that the 2020s is the decade of hydrogen,” she said. Dinh believes that the energy carrier is poised to come into its own over the next few years, pointing to several domestic and international activities surrounding the fuel and citing a Hydrogen Council report that projected the future impacts of hydrogen — including 30 million jobs and $2.5 trillion in global revenue by 2050.

      “Now is the time for hydrogen, and the global race is on,” she said.

      Dinh also explained the parameters of the Hydrogen Shot — the first of the DOE’s “Energy Earthshots” aimed at accelerating breakthroughs for affordable and reliable clean energy solutions. Hydrogen fuel currently costs around $5 per kilogram to produce, and the Hydrogen Shot’s stated goal is to bring that down by 80 percent to $1 per kilogram within a decade.

      The Hydrogen Shot will be facilitated by $9.5 billion in funding for at least four clean hydrogen hubs located in different parts of the United States, as well as extensive research and development, manufacturing, and recycling from last year’s bipartisan infrastructure law. Still, Dinh noted that it took more than 40 years for solar and wind power to become cost competitive, and now industry, government, national lab, and academic leaders are hoping to achieve similar reductions in hydrogen fuel costs over a much shorter time frame. In the near term, she said, stakeholders will need to improve the efficiency, durability, and affordability of hydrogen production through electrolysis (using electricity to split water) using today’s renewable and nuclear power sources. Over the long term, the focus may shift to splitting water more directly through heat or solar energy, she said.

      “The time frame is short, the competition is intense, and a coordinated effort is critical for domestic competitiveness,” Dinh said.

      Hydrogen across continents

      Wambui Mutoru, principal engineer for international commercial development, exploration, and production international at the Norwegian global energy company Equinor, said that hydrogen is an important component in the company’s ambitions to be carbon-neutral by 2050. The company, in collaboration with partners, has several hydrogen projects in the works, and Mutoru laid out the company’s Hydrogen to Humber project in Northern England. Currently, the Humber region emits more carbon dioxide than any other industrial cluster in the United Kingdom — 50 percent more, in fact, than the next-largest carbon emitter.   

      “The ambition here is for us to deploy the world’s first at-scale hydrogen value chain to decarbonize the Humber industrial cluster,” Mutoru said.

      The project consists of three components: a clean hydrogen production facility, an onshore hydrogen and carbon dioxide transmission network, and offshore carbon dioxide transportation and storage operations. Mutoru highlighted the importance of carbon capture and storage in hydrogen production. Equinor, she said, has captured and sequestered carbon offshore for more than 25 years, storing more than 25 million tons of carbon dioxide during that time.

      Mutoru also touched on Equinor’s efforts to build a decarbonized energy hub in the Appalachian region of the United States, covering territory in Ohio, West Virginia, and Pennsylvania. By 2040, she said, the company’s ambition is to produce about 1.5 million tons of clean hydrogen per year in the region — roughly equivalent to 6.8 gigawatts of electricity — while also storing 30 million tons of carbon dioxide.

      Mutoru acknowledged that the biggest challenge facing potential hydrogen producers is the current lack of viable business models. “Resolving that challenge requires cross-industry collaboration, and supportive policy frameworks so that the market for hydrogen can be built and sustained over the long term,” she said.

      Confronting barriers

      Gretchen Baier, executive external strategy and communications leader for Dow, noted that the company already produces hydrogen in multiple ways. For one, Dow operates the world’s largest ethane cracker, in Texas. An ethane cracker heats ethane to break apart molecular bonds to form ethylene, with hydrogen one of the byproducts of the process. Also, Baier showed a slide of the 1891 patent for the electrolysis of brine water, which also produces hydrogen. The company still engages in this practice, but Dow does not have an effective way of utilizing the resulting hydrogen for their own fuel.

      “Just take a moment to think about that,” Baier said. “We’ve been talking about hydrogen production and the cost of it, and this is basically free hydrogen. And it’s still too much of a barrier to somewhat recycle that and use it for ourselves. The environment is clearly changing, and we do have plans for that, but I think that kind of sets some of the challenges that face industry here.”

      However, Baier said, hydrogen is expected to play a significant role in Dow’s future as the company attempts to decarbonize by 2050. The company, she said, plans to optimize hydrogen allocation and production, retrofit turbines for hydrogen fueling, and purchase clean hydrogen. By 2040, Dow expects more than 60 percent of its sites to be hydrogen-ready.

      Baier noted that hydrogen fuel is not a “panacea,” but rather one among many potential contributors as industry attempts to reduce or eliminate carbon emissions in the coming decades. “Hydrogen has an important role, but it’s not the only answer,” she said.

      “This is real”

      Colleen Wright is vice president of corporate strategy for Constellation, which recently separated from Exelon Corporation. (Exelon now owns the former company’s regulated utilities, such as Commonwealth Edison and Baltimore Gas and Electric, while Constellation owns the competitive generation and supply portions of the business.) Wright stressed the advantages of nuclear power in hydrogen production, which she said include superior economics, low barriers to implementation, and scalability.

      “A quarter of emissions in the world are currently from hard-to-decarbonize sectors — the industrial sector, steel making, heavy-duty transportation, aviation,” she said. “These are really challenging decarbonization sectors, and as we continue to expand and electrify, we’re going to need more supply. We’re also going to need to produce clean hydrogen using emissions-free power.”

      “The scale of nuclear power plants is uniquely suited to be able to scale hydrogen production,” Wright added. She mentioned Constellation’s Nine Mile Point site in the State of New York, which received a DOE grant for a pilot program that will see a proton exchange membrane electrolyzer installed at the site.

      “We’re very excited to see hydrogen go from a [research and development] conversation to a commercial conversation,” she said. “We’ve been calling it a little bit of a ‘middle-school dance.’ Everybody is standing around the circle, waiting to see who’s willing to put something at stake. But this is real. We’re not dancing around the edges. There are a lot of people who are big players, who are willing to put skin in the game today.” More

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      MIT Climate and Sustainability Consortium announces recipients of inaugural MCSC Seed Awards

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      The MIT Climate and Sustainability Consortium (MCSC) has awarded 20 projects a total of $5 million over two years in its first-ever 2022 MCSC Seed Awards program. The winning projects are led by principal investigators across all five of MIT’s schools.

      The goal of the MCSC Seed Awards is to engage MIT researchers and link the economy-wide work of the consortium to ongoing and emerging climate and sustainability efforts across campus. The program offers further opportunity to build networks among the awarded projects to deepen the impact of each and ensure the total is greater than the sum of its parts.

      For example, to drive progress under the awards category Circularity and Materials, the MCSC can facilitate connections between the technologists at MIT who are developing recovery approaches for metals, plastics, and fiber; the urban planners who are uncovering barriers to reuse; and the engineers, who will look for efficiency opportunities in reverse supply chains.

      “The MCSC Seed Awards are designed to complement actions previously outlined in Fast Forward: MIT’s Climate Action Plan for the Decade and, more specifically, the Climate Grand Challenges,” says Anantha P. Chandrakasan, dean of the MIT School of Engineering, Vannevar Bush Professor of Electrical Engineering and Computer Science, and chair of the MIT Climate and Sustainability Consortium. “In collaboration with seed award recipients and MCSC industry members, we are eager to engage in interdisciplinary exploration and propel urgent advancements in climate and sustainability.” 

      By supporting MIT researchers with expertise in economics, infrastructure, community risk assessment, mobility, and alternative fuels, the MCSC will accelerate implementation of cross-disciplinary solutions in the awards category Decarbonized and Resilient Value Chains. Enhancing Natural Carbon Sinks and building connections to local communities will require associations across experts in ecosystem change, biodiversity, improved agricultural practice and engagement with farmers, all of which the consortium can begin to foster through the seed awards.

      “Funding opportunities across campus has been a top priority since launching the MCSC,” says Jeremy Gregory, MCSC executive director. “It is our honor to support innovative teams of MIT researchers through the inaugural 2022 MCSC Seed Awards program.”

      The winning projects are tightly aligned with the MCSC’s areas of focus, which were derived from a year of highly engaged collaborations with MCSC member companies. The projects apply across the member’s climate and sustainability goals.

      The MCSC’s 16 member companies span many industries, and since early 2021, have met with members of the MIT community to define focused problem statements for industry-specific challenges, identify meaningful partnerships and collaborations, and develop clear and scalable priorities. Outcomes from these collaborations laid the foundation for the focus areas, which have shaped the work of the MCSC. Specifically, the MCSC Industry Advisory Board engaged with MIT on key strategic directions, and played a critical role in the MCSC’s series of interactive events. These included virtual workshops hosted last summer, each on a specific topic that allowed companies to work with MIT and each other to align key assumptions, identify blind spots in corporate goal-setting, and leverage synergies between members, across industries. The work continued in follow-up sessions and an annual symposium.

      “We are excited to see how the seed award efforts will help our member companies reach or even exceed their ambitious climate targets, find new cross-sector links among each other, seek opportunities to lead, and ripple key lessons within their industry, while also deepening the Institute’s strong foundation in climate and sustainability research,” says Elsa Olivetti, the Esther and Harold E. Edgerton Associate Professor in Materials Science and Engineering and MCSC co-director.

      As the seed projects take shape, the MCSC will provide ongoing opportunities for awardees to engage with the Industry Advisory Board and technical teams from the MCSC member companies to learn more about the potential for linking efforts to support and accelerate their climate and sustainability goals. Awardees will also have the chance to engage with other members of the MCSC community, including its interdisciplinary Faculty Steering Committee.

      “One of our mantras in the MCSC is to ‘amplify and extend’ existing efforts across campus; we’re always looking for ways to connect the collaborative industry relationships we’re building and the work we’re doing with other efforts on campus,” notes Jeffrey Grossman, the Morton and Claire Goulder and Family Professor in Environmental Systems, head of the Department of Materials Science and Engineering, and MCSC co-director. “We feel the urgency as well as the potential, and we don’t want to miss opportunities to do more and go faster.”

      The MCSC Seed Awards complement the Climate Grand Challenges, a new initiative to mobilize the entire MIT research community around developing the bold, interdisciplinary solutions needed to address difficult, unsolved climate problems. The 27 finalist teams addressed four broad research themes, which align with the MCSC’s focus areas. From these finalist teams, five flagship projects were announced in April 2022.

      The parallels between MCSC’s focus areas and the Climate Grand Challenges themes underscore an important connection between the shared long-term research interests of industry and academia. The challenges that some of the world’s largest and most influential companies have identified are complementary to MIT’s ongoing research and innovation — highlighting the tremendous opportunity to develop breakthroughs and scalable solutions quickly and effectively. Special Presidential Envoy for Climate John Kerry underscored the importance of developing these scalable solutions, including critical new technology, during a conversation with MIT President L. Rafael Reif at MIT’s first Climate Grand Challenges showcase event last month.

      Both the MCSC Seed Awards and the Climate Grand Challenges are part of MIT’s larger commitment and initiative to combat climate change; this was underscored in “Fast Forward: MIT’s Climate Action Plan for the Decade,” which the Institute published in May 2021.

      The project titles and research leads for each of the 20 awardees listed below are categorized by MCSC focus area.

      Decarbonized and resilient value chains

      “Collaborative community mapping toolkit for resilience planning,” led by Miho Mazereeuw, associate professor of architecture and urbanism in the Department of Architecture and director of the Urban Risk Lab (a research lead on Climate Grand Challenges flagship project) and Nicholas de Monchaux, professor and department head in the Department of Architecture
      “CP4All: Fast and local climate projections with scientific machine learning — towards accessibility for all of humanity,” led by Chris Hill, principal research scientist in the Department of Earth, Atmospheric and Planetary Sciences and Dava Newman, director of the MIT Media Lab and the Apollo Program Professor in the Department of Aeronautics and Astronautics
      “Emissions reductions and productivity in U.S. manufacturing,” led by Mert Demirer, assistant professor of applied economics at the MIT Sloan School of Management and Jing Li, assistant professor and William Barton Rogers Career Development Chair of Energy Economics in the MIT Sloan School of Management
      “Logistics electrification through scalable and inter-operable charging infrastructure: operations, planning, and policy,” led by Alex Jacquillat, the 1942 Career Development Professor and assistant professor of operations research and statistics in the MIT Sloan School of Management
      “Powertrain and system design for LOHC-powered long-haul trucking,” led by William Green, the Hoyt Hottel Professor in Chemical Engineering in the Department of Chemical Engineering and postdoctoral officer, and Wai K. Cheng, professor in the Department of Mechanical Engineering and director of the Sloan Automotive Laboratory
      “Sustainable Separation and Purification of Biochemicals and Biofuels using Membranes,” led by John Lienhard, the Abdul Latif Jameel Professor of Water in the Department of Mechanical Engineering, director of the Abdul Latif Jameel Water and Food Systems Lab, and director of the Rohsenow Kendall Heat Transfer Laboratory; and Nicolas Hadjiconstantinou, professor in the Department of Mechanical Engineering, co-director of the Center for Computational Science and Engineering, associate director of the Center for Exascale Simulation of Materials in Extreme Environments, and graduate officer
      “Toolkit for assessing the vulnerability of industry infrastructure siting to climate change,” led by Michael Howland, assistant professor in the Department of Civil and Environmental Engineering

      Circularity and Materials

      “Colorimetric Sulfidation for Aluminum Recycling,” led by Antoine Allanore, associate professor of metallurgy in the Department of Materials Science and Engineering
      “Double Loop Circularity in Materials Design Demonstrated on Polyurethanes,” led by Brad Olsen, the Alexander and I. Michael Kasser (1960) Professor and graduate admissions co-chair in the Department of Chemical Engineering, and Kristala Prather, the Arthur Dehon Little Professor and department executive officer in the Department of Chemical Engineering
      “Engineering of a microbial consortium to degrade and valorize plastic waste,” led by Otto Cordero, associate professor in the Department of Civil and Environmental Engineering, and Desiree Plata, the Gilbert W. Winslow (1937) Career Development Professor in Civil Engineering and associate professor in the Department of Civil and Environmental Engineering
      “Fruit-peel-inspired, biodegradable packaging platform with multifunctional barrier properties,” led by Kripa Varanasi, professor in the Department of Mechanical Engineering
      “High Throughput Screening of Sustainable Polyesters for Fibers,” led by Gregory Rutledge, the Lammot du Pont Professor in the Department of Chemical Engineering, and Brad Olsen, Alexander and I. Michael Kasser (1960) Professor and graduate admissions co-chair in the Department of Chemical Engineering
      “Short-term and long-term efficiency gains in reverse supply chains,” led by Yossi Sheffi, the Elisha Gray II Professor of Engineering Systems, professor in the Department of Civil and Environmental Engineering, and director of the Center for Transportation and Logistics
      The costs and benefits of circularity in building construction, led by Siqi Zheng, the STL Champion Professor of Urban and Real Estate Sustainability at the MIT Center for Real Estate and Department of Urban Studies and Planning, faculty director of the MIT Center for Real Estate, and faculty director for the MIT Sustainable Urbanization Lab; and Randolph Kirchain, principal research scientist and co-director of MIT Concrete Sustainability Hub

      Natural carbon sinks

      “Carbon sequestration through sustainable practices by smallholder farmers,” led by Joann de Zegher, the Maurice F. Strong Career Development Professor and assistant professor of operations management in the MIT Sloan School of Management, and Karen Zheng the George M. Bunker Professor and associate professor of operations management in the MIT Sloan School of Management
      “Coatings to protect and enhance diverse microbes for improved soil health and crop yields,” led by Ariel Furst, the Raymond A. (1921) And Helen E. St. Laurent Career Development Professor of Chemical Engineering in the Department of Chemical Engineering, and Mary Gehring, associate professor of biology in the Department of Biology, core member of the Whitehead Institute for Biomedical Research, and graduate officer
      “ECO-LENS: Mainstreaming biodiversity data through AI,” led by John Fernández, professor of building technology in the Department of Architecture and director of MIT Environmental Solutions Initiative
      “Growing season length, productivity, and carbon balance of global ecosystems under climate change,” led by Charles Harvey, professor in the Department of Civil and Environmental Engineering, and César Terrer, assistant professor in the Department of Civil and Environmental Engineering

      Social dimensions and adaptation

      “Anthro-engineering decarbonization at the million-person scale,” led by Manduhai Buyandelger, professor in the Anthropology Section, and Michael Short, the Class of ’42 Associate Professor of Nuclear Science and Engineering in the Department of Nuclear Science and Engineering
      “Sustainable solutions for climate change adaptation: weaving traditional ecological knowledge and STEAM,” led by Janelle Knox-Hayes, the Lister Brothers Associate Professor of Economic Geography and Planning and head of the Environmental Policy and Planning Group in the Department of Urban Studies and Planning, and Miho Mazereeuw, associate professor of architecture and urbanism in the Department of Architecture and director of the Urban Risk Lab (a research lead on a Climate Grand Challenges flagship project) More

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      Team creates map for production of eco-friendly metals

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      In work that could usher in more efficient, eco-friendly processes for producing important metals like lithium, iron, and cobalt, researchers from MIT and the SLAC National Accelerator Laboratory have mapped what is happening at the atomic level behind a particularly promising approach called metal electrolysis.

      By creating maps for a wide range of metals, they not only determined which metals should be easiest to produce using this approach, but also identified fundamental barriers behind the efficient production of others. As a result, the researchers’ map could become an important design tool for optimizing the production of all these metals.

      The work could also aid the development of metal-air batteries, cousins of the lithium-ion batteries used in today’s electric vehicles.

      Most of the metals key to society today are produced using fossil fuels. These fuels generate the high temperatures necessary to convert the original ore into its purified metal. But that process is a significant source of greenhouse gases — steel alone accounts for some 7 percent of carbon dioxide emissions globally. As a result, researchers from around the world are working to identify more eco-friendly ways for the production of metals.

      One promising approach is metal electrolysis, in which a metal oxide, the ore, is zapped with electricity to create pure metal with oxygen as the byproduct. That is the reaction explored at the atomic level in new research reported in the April 8 issue of the journal Chemistry of Materials.

      Donald Siegel is department chair and professor of mechanical engineering at the University of Texas at Austin. Says Siegel, who was not involved in the Chemistry of Materials study: “This work is an important contribution to improving the efficiency of metal production from metal oxides. It clarifies our understanding of low-carbon electrolysis processes by tracing the underlying thermodynamics back to elementary metal-oxygen interactions. I expect that this work will aid in the creation of design rules that will make these industrially important processes less reliant on fossil fuels.”

      Yang Shao-Horn, the JR East Professor of Engineering in MIT’s Department of Materials Science and Engineering (DMSE) and Department of Mechanical Engineering, is a leader of the current work, with Michal Bajdich of SLAC.

      “Here we aim to establish some basic understanding to predict the efficiency of electrochemical metal production and metal-air batteries from examining computed thermodynamic barriers for the conversion between metal and metal oxides,” says Shao-Horn, who is on the research team for MIT’s new Center for Electrification and Decarbonization of Industry, a winner of the Institute’s first-ever Climate Grand Challenges competition. Shao-Horn is also affiliated with MIT’s Materials Research Laboratory and Research Laboratory of Electronics.

      In addition to Shao-Horn and Bajdich, other authors of the Chemistry of Materials paper are Jaclyn R. Lunger, first author and a DMSE graduate student; mechanical engineering senior Naomi Lutz; and DMSE graduate student Jiayu Peng.

      Other applications

      The work could also aid in developing metal-air batteries such as lithium-air, aluminum-air, and zinc-air batteries. These cousins of the lithium-ion batteries used in today’s electric vehicles have the potential to electrify aviation because their energy densities are much higher. However, they are not yet on the market due to a variety of problems including inefficiency.

      Charging metal-air batteries also involves electrolysis. As a result, the new atomic-level understanding of these reactions could not only help engineers develop efficient electrochemical routes for metal production, but also design more efficient metal-air batteries.

      Learning from water splitting

      Electrolysis is also used to split water into oxygen and hydrogen, which stores the resulting energy. That hydrogen, in turn, could become an eco-friendly alternative to fossil fuels. Since much more is known about water electrolysis, the focus of Bajdich’s work at SLAC, than the electrolysis of metal oxides, the team compared the two processes for the first time.

      The result: “Slowly, we uncovered the elementary steps involved in metal electrolysis,” says Bajdich. The work was challenging, says Lunger, because “it was unclear to us what those steps are. We had to figure out how to get from A to B,” or from a metal oxide to metal and oxygen.

      All of the work was conducted with supercomputer simulations. “It’s like a sandbox of atoms, and then we play with them. It’s a little like Legos,” says Bajdich. More specifically, the team explored different scenarios for the electrolysis of several metals. Each involved different catalysts, molecules that boost the speed of a reaction.

      Says Lunger, “To optimize the reaction, you want to find the catalyst that makes it most efficient.” The team’s map is essentially a guide for designing the best catalysts for each different metal.

      What’s next? Lunger noted that the current work focused on the electrolysis of pure metals. “I’m interested in seeing what happens in more complex systems involving multiple metals. Can you make the reaction more efficient if there’s sodium and lithium present, or cadmium and cesium?”

      This work was supported by a U.S. Department of Energy Office of Science Graduate Student Research award. It was also supported by an MIT Energy Initiative fellowship, the Toyota Research Institute through the Accelerated Materials Design and Discovery Program, the Catalysis Science Program of Department of Energy, Office of Basic Energy Sciences, and by the Differentiate Program through the U.S. Advanced Research Projects Agency — Energy.  More