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    MIT engineers make converting CO2 into useful products more practical

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    As the world struggles to reduce greenhouse gas emissions, researchers are seeking practical, economical ways to capture carbon dioxide and convert it into useful products, such as transportation fuels, chemical feedstocks, or even building materials. But so far, such attempts have struggled to reach economic viability.New research by engineers at MIT could lead to rapid improvements in a variety of electrochemical systems that are under development to convert carbon dioxide into a valuable commodity. The team developed a new design for the electrodes used in these systems, which increases the efficiency of the conversion process.The findings are reported today in the journal Nature Communications, in a paper by MIT doctoral student Simon Rufer, professor of mechanical engineering Kripa Varanasi, and three others.“The CO2 problem is a big challenge for our times, and we are using all kinds of levers to solve and address this problem,” Varanasi says. It will be essential to find practical ways of removing the gas, he says, either from sources such as power plant emissions, or straight out of the air or the oceans. But then, once the CO2 has been removed, it has to go somewhere.A wide variety of systems have been developed for converting that captured gas into a useful chemical product, Varanasi says. “It’s not that we can’t do it — we can do it. But the question is how can we make this efficient? How can we make this cost-effective?”In the new study, the team focused on the electrochemical conversion of CO2 to ethylene, a widely used chemical that can be made into a variety of plastics as well as fuels, and which today is made from petroleum. But the approach they developed could also be applied to producing other high-value chemical products as well, including methane, methanol, carbon monoxide, and others, the researchers say.Currently, ethylene sells for about $1,000 per ton, so the goal is to be able to meet or beat that price. The electrochemical process that converts CO2 into ethylene involves a water-based solution and a catalyst material, which come into contact along with an electric current in a device called a gas diffusion electrode.There are two competing characteristics of the gas diffusion electrode materials that affect their performance: They must be good electrical conductors so that the current that drives the process doesn’t get wasted through resistance heating, but they must also be “hydrophobic,” or water repelling, so the water-based electrolyte solution doesn’t leak through and interfere with the reactions taking place at the electrode surface.Unfortunately, it’s a tradeoff. Improving the conductivity reduces the hydrophobicity, and vice versa. Varanasi and his team set out to see if they could find a way around that conflict, and after many months of trying, they did just that.The solution, devised by Rufer and Varanasi, is elegant in its simplicity. They used a plastic material, PTFE (essentially Teflon), that has been known to have good hydrophobic properties. However, PTFE’s lack of conductivity means that electrons must travel through a very thin catalyst layer, leading to significant voltage drop with distance. To overcome this limitation, the researchers wove a series of conductive copper wires through the very thin sheet of the PTFE.“This work really addressed this challenge, as we can now get both conductivity and hydrophobicity,” Varanasi says.Research on potential carbon conversion systems tends to be done on very small, lab-scale samples, typically less than 1-inch (2.5-centimeter) squares. To demonstrate the potential for scaling up, Varanasi’s team produced a sheet 10 times larger in area and demonstrated its effective performance.To get to that point, they had to do some basic tests that had apparently never been done before, running tests under identical conditions but using electrodes of different sizes to analyze the relationship between conductivity and electrode size. They found that conductivity dropped off dramatically with size, which would mean much more energy, and thus cost, would be needed to drive the reaction.“That’s exactly what we would expect, but it was something that nobody had really dedicatedly investigated before,” Rufer says. In addition, the larger sizes produced more unwanted chemical byproducts besides the intended ethylene.Real-world industrial applications would require electrodes that are perhaps 100 times larger than the lab versions, so adding the conductive wires will be necessary for making such systems practical, the researchers say. They also developed a model which captures the spatial variability in voltage and product distribution on electrodes due to ohmic losses. The model along with the experimental data they collected enabled them to calculate the optimal spacing for conductive wires to counteract the drop off in conductivity.In effect, by weaving the wire through the material, the material is divided into smaller subsections determined by the spacing of the wires. “We split it into a bunch of little subsegments, each of which is effectively a smaller electrode,” Rufer says. “And as we’ve seen, small electrodes can work really well.”Because the copper wire is so much more conductive than the PTFE material, it acts as a kind of superhighway for electrons passing through, bridging the areas where they are confined to the substrate and face greater resistance.To demonstrate that their system is robust, the researchers ran a test electrode for 75 hours continuously, with little change in performance. Overall, Rufer says, their system “is the first PTFE-based electrode which has gone beyond the lab scale on the order of 5 centimeters or smaller. It’s the first work that has progressed into a much larger scale and has done so without sacrificing efficiency.”The weaving process for incorporating the wire can be easily integrated into existing manufacturing processes, even in a large-scale roll-to-roll process, he adds.“Our approach is very powerful because it doesn’t have anything to do with the actual catalyst being used,” Rufer says. “You can sew this micrometric copper wire into any gas diffusion electrode you want, independent of catalyst morphology or chemistry. So, this approach can be used to scale anybody’s electrode.”“Given that we will need to process gigatons of CO2 annually to combat the CO2 challenge, we really need to think about solutions that can scale,” Varanasi says. “Starting with this mindset enables us to identify critical bottlenecks and develop innovative approaches that can make a meaningful impact in solving the problem. Our hierarchically conductive electrode is a result of such thinking.”The research team included MIT graduate students Michael Nitzsche and Sanjay Garimella,  as well as Jack Lake PhD ’23. The work was supported by Shell, through the MIT Energy Initiative. More

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      Startup turns mining waste into critical metals for the U.S.

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      At the heart of the energy transition is a metal transition. Wind farms, solar panels, and electric cars require many times more copper, zinc, and nickel than their gas-powered alternatives. They also require more exotic metals with unique properties, known as rare earth elements, which are essential for the magnets that go into things like wind turbines and EV motors.Today, China dominates the processing of rare earth elements, refining around 60 percent of those materials for the world. With demand for such materials forecasted to skyrocket, the Biden administration has said the situation poses national and economic security threats.Substantial quantities of rare earth metals are sitting unused in the United States and many other parts of the world today. The catch is they’re mixed with vast quantities of toxic mining waste.Phoenix Tailings is scaling up a process for harvesting materials, including rare earth metals and nickel, from mining waste. The company uses water and recyclable solvents to collect oxidized metal, then puts the metal into a heated molten salt mixture and applies electricity.The company, co-founded by MIT alumni, says its pilot production facility in Woburn, Massachusetts, is the only site in the world producing rare earth metals without toxic byproducts or carbon emissions. The process does use electricity, but Phoenix Tailings currently offsets that with renewable energy contracts.The company expects to produce more than 3,000 tons of the metals by 2026, which would have represented about 7 percent of total U.S. production last year.Now, with support from the Department of Energy, Phoenix Tailings is expanding the list of metals it can produce and accelerating plans to build a second production facility.For the founding team, including MIT graduates Tomás Villalón ’14 and Michelle Chao ’14 along with Nick Myers and Anthony Balladon, the work has implications for geopolitics and the planet.“Being able to make your own materials domestically means that you’re not at the behest of a foreign monopoly,” Villalón says. “We’re focused on creating critical materials for the next generation of technologies. More broadly, we want to get these materials in ways that are sustainable in the long term.”Tackling a global problemVillalón got interested in chemistry and materials science after taking Course 3.091 (Introduction to Solid-State Chemistry) during his first year at MIT. In his senior year, he got a chance to work at Boston Metal, another MIT spinoff that uses an electrochemical process to decarbonize steelmaking at scale. The experience got Villalón, who majored in materials science and engineering, thinking about creating more sustainable metallurgical processes.But it took a chance meeting with Myers at a 2018 Bible study for Villalón to act on the idea.“We were discussing some of the major problems in the world when we came to the topic of electrification,” Villalón recalls. “It became a discussion about how the U.S. gets its materials and how we should think about electrifying their production. I was finally like, ‘I’ve been working in the space for a decade, let’s go do something about it.’ Nick agreed, but I thought he just wanted to feel good about himself. Then in July, he randomly called me and said, ‘I’ve got [$7,000]. When do we start?’”Villalón brought in Chao, his former MIT classmate and fellow materials science and engineering major, and Myers brought Balladon, a former co-worker, and the founders started experimenting with new processes for producing rare earth metals.“We went back to the base principles, the thermodynamics I learned with MIT professors Antoine Allanore and Donald Sadoway, and understanding the kinetics of reactions,” Villalón says. “Classes like Course 3.022 (Microstructural Evolution in Materials) and 3.07 (Introduction to Ceramics) were also really useful. I touched on every aspect I studied at MIT.”The founders also received guidance from MIT’s Venture Mentoring Service (VMS) and went through the U.S. National Science Foundation’s I-Corps program. Sadoway served as an advisor for the company.After drafting one version of their system design, the founders bought an experimental quantity of mining waste, known as red sludge, and set up a prototype reactor in Villalón’s backyard. The founders ended up with a small amount of product, but they had to scramble to borrow the scientific equipment needed to determine what exactly it was. It turned out to be a small amount of rare earth concentrate along with pure iron.Today, at the company’s refinery in Woburn, Phoenix Tailings puts mining waste rich in rare earth metals into its mixture and heats it to around 1,300 degrees Fahrenheit. When it applies an electric current to the mixture, pure metal collects on an electrode. The process leaves minimal waste behind.“The key for all of this isn’t just the chemistry, but how everything is linked together, because with rare earths, you have to hit really high purities compared to a conventionally produced metal,” Villalón explains. “As a result, you have to be thinking about the purity of your material the entire way through.”From rare earths to nickel, magnesium, and moreVillalón says the process is economical compared to conventional production methods, produces no toxic byproducts, and is completely carbon free when renewable energy sources are used for electricity.The Woburn facility is currently producing several rare earth elements for customers, including neodymium and dysprosium, which are important in magnets. Customers are using the materials for things likewind turbines, electric cars, and defense applications.The company has also received two grants with the U.S. Department of Energy’s ARPA-E program totaling more than $2 million. Its 2023 grant supports the development of a system to extract nickel and magnesium from mining waste through a process that uses carbonization and recycled carbon dioxide. Both nickel and magnesium are critical materials for clean energy applications like batteries.The most recent grant will help the company adapt its process to produce iron from mining waste without emissions or toxic byproducts. Phoenix Tailings says its process is compatible with a wide array of ore types and waste materials, and the company has plenty of material to work with: Mining and processing mineral ores generates about 1.8 billion tons of waste in the U.S. each year.“We want to take our knowledge from processing the rare earth metals and slowly move it into other segments,” Villalón explains. “We simply have to refine some of these materials here. There’s no way we can’t. So, what does that look like from a regulatory perspective? How do we create approaches that are economical and environmentally compliant not just now, but 30 years from now?” More

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      in Energy

      Nanoscale transistors could enable more efficient electronics

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      Silicon transistors, which are used to amplify and switch signals, are a critical component in most electronic devices, from smartphones to automobiles. But silicon semiconductor technology is held back by a fundamental physical limit that prevents transistors from operating below a certain voltage.This limit, known as “Boltzmann tyranny,” hinders the energy efficiency of computers and other electronics, especially with the rapid development of artificial intelligence technologies that demand faster computation.In an effort to overcome this fundamental limit of silicon, MIT researchers fabricated a different type of three-dimensional transistor using a unique set of ultrathin semiconductor materials.Their devices, featuring vertical nanowires only a few nanometers wide, can deliver performance comparable to state-of-the-art silicon transistors while operating efficiently at much lower voltages than conventional devices.“This is a technology with the potential to replace silicon, so you could use it with all the functions that silicon currently has, but with much better energy efficiency,” says Yanjie Shao, an MIT postdoc and lead author of a paper on the new transistors.The transistors leverage quantum mechanical properties to simultaneously achieve low-voltage operation and high performance within an area of just a few square nanometers. Their extremely small size would enable more of these 3D transistors to be packed onto a computer chip, resulting in fast, powerful electronics that are also more energy-efficient.“With conventional physics, there is only so far you can go. The work of Yanjie shows that we can do better than that, but we have to use different physics. There are many challenges yet to be overcome for this approach to be commercial in the future, but conceptually, it really is a breakthrough,” says senior author Jesús del Alamo, the Donner Professor of Engineering in the MIT Department of Electrical Engineering and Computer Science (EECS).They are joined on the paper by Ju Li, the Tokyo Electric Power Company Professor in Nuclear Engineering and professor of materials science and engineering at MIT; EECS graduate student Hao Tang; MIT postdoc Baoming Wang; and professors Marco Pala and David Esseni of the University of Udine in Italy. The research appears today in Nature Electronics.Surpassing siliconIn electronic devices, silicon transistors often operate as switches. Applying a voltage to the transistor causes electrons to move over an energy barrier from one side to the other, switching the transistor from “off” to “on.” By switching, transistors represent binary digits to perform computation.A transistor’s switching slope reflects the sharpness of the “off” to “on” transition. The steeper the slope, the less voltage is needed to turn on the transistor and the greater its energy efficiency.But because of how electrons move across an energy barrier, Boltzmann tyranny requires a certain minimum voltage to switch the transistor at room temperature.To overcome the physical limit of silicon, the MIT researchers used a different set of semiconductor materials — gallium antimonide and indium arsenide — and designed their devices to leverage a unique phenomenon in quantum mechanics called quantum tunneling.Quantum tunneling is the ability of electrons to penetrate barriers. The researchers fabricated tunneling transistors, which leverage this property to encourage electrons to push through the energy barrier rather than going over it.“Now, you can turn the device on and off very easily,” Shao says.But while tunneling transistors can enable sharp switching slopes, they typically operate with low current, which hampers the performance of an electronic device. Higher current is necessary to create powerful transistor switches for demanding applications.Fine-grained fabricationUsing tools at MIT.nano, MIT’s state-of-the-art facility for nanoscale research, the engineers were able to carefully control the 3D geometry of their transistors, creating vertical nanowire heterostructures with a diameter of only 6 nanometers. They believe these are the smallest 3D transistors reported to date.Such precise engineering enabled them to achieve a sharp switching slope and high current simultaneously. This is possible because of a phenomenon called quantum confinement.Quantum confinement occurs when an electron is confined to a space that is so small that it can’t move around. When this happens, the effective mass of the electron and the properties of the material change, enabling stronger tunneling of the electron through a barrier.Because the transistors are so small, the researchers can engineer a very strong quantum confinement effect while also fabricating an extremely thin barrier.“We have a lot of flexibility to design these material heterostructures so we can achieve a very thin tunneling barrier, which enables us to get very high current,” Shao says.Precisely fabricating devices that were small enough to accomplish this was a major challenge.“We are really into single-nanometer dimensions with this work. Very few groups in the world can make good transistors in that range. Yanjie is extraordinarily capable to craft such well-functioning transistors that are so extremely small,” says del Alamo.When the researchers tested their devices, the sharpness of the switching slope was below the fundamental limit that can be achieved with conventional silicon transistors. Their devices also performed about 20 times better than similar tunneling transistors.“This is the first time we have been able to achieve such sharp switching steepness with this design,” Shao adds.The researchers are now striving to enhance their fabrication methods to make transistors more uniform across an entire chip. With such small devices, even a 1-nanometer variance can change the behavior of the electrons and affect device operation. They are also exploring vertical fin-shaped structures, in addition to vertical nanowire transistors, which could potentially improve the uniformity of devices on a chip.“This work definitively steps in the right direction, significantly improving the broken-gap tunnel field effect transistor (TFET) performance. It demonstrates steep-slope together with a record drive-current. It highlights the importance of small dimensions, extreme confinement, and low-defectivity materials and interfaces in the fabricated broken-gap TFET. These features have been realized through a well-mastered and nanometer-size-controlled process,” says Aryan Afzalian, a principal member of the technical staff at the nanoelectronics research organization imec, who was not involved with this work.This research is funded, in part, by Intel Corporation. More

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      in Environment

      3 Questions: Can we secure a sustainable supply of nickel?

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      As the world strives to cut back on carbon emissions, demand for minerals and metals needed for clean energy technologies is growing rapidly, sometimes straining existing supply chains and harming local environments. In a new study published today in Joule, Elsa Olivetti, a professor of materials science and engineering and director of the Decarbonizing Energy and Industry mission within MIT’s Climate Project, along with recent graduates Basuhi Ravi PhD ’23 and Karan Bhuwalka PhD ’24 and nine others, examine the case of nickel, which is an essential element for some electric vehicle batteries and parts of some solar panels and wind turbines.How robust is the supply of this vital metal, and what are the implications of its extraction for the local environments, economies, and communities in the places where it is mined? MIT News asked Olivetti, Ravi, and Bhuwalka to explain their findings.Q: Why is nickel becoming more important in the clean energy economy, and what are some of the potential issues in its supply chain?Olivetti: Nickel is increasingly important for its role in EV batteries, as well as other technologies such as wind and solar. For batteries, high-purity nickel sulfate is a key input to the cathodes of EV batteries, which enables high energy density in batteries and increased driving range for EVs. As the world transitions away from fossil fuels, the demand for EVs, and consequently for nickel, has increased dramatically and is projected to continue to do so.The nickel supply chain for battery-grade nickel sulfate includes mining nickel from ore deposits, processing it to a suitable nickel intermediary, and refining it to nickel sulfate. The potential issues in the supply chain can be broadly described as land use concerns in the mining stage, and emissions concerns in the processing stage. This is obviously oversimplified, but as a basic structure for our inquiry we thought about it this way. Nickel mining is land-intensive, leading to deforestation, displacement of communities, and potential contamination of soil and water resources from mining waste. In the processing step, the use of fossil fuels leads to direct emissions including particulate matter and sulfur oxides. In addition, some emerging processing pathways are particularly energy-intensive, which can double the carbon footprint of nickel-rich batteries compared to the current average.Q: What is Indonesia’s role in the global nickel supply, and what are the consequences of nickel extraction there and in other major supply countries?Ravi: Indonesia plays a critical role in nickel supply, holding the world’s largest nickel reserves and supplying nearly half of the globally mined nickel in 2023. The country’s nickel production has seen a remarkable tenfold increase since 2016. This production surge has fueled economic growth in some regions, but also brought notable environmental and social impacts to nickel mining and processing areas.Nickel mining expansion in Indonesia has been linked to health impacts due to air pollution in the islands where nickel processing is prominent, as well as deforestation in some of the most biodiversity-rich locations on the planet. Reports of displacement of indigenous communities, land grabbing, water rights issues, and inadequate job quality in and around mines further highlight the social concerns and unequal distribution of burdens and benefits in Indonesia. Similar concerns exist in other major nickel-producing countries, where mining activities can negatively impact the environment, disrupt livelihoods, and exacerbate inequalities.On a global scale, Indonesia’s reliance on coal-based energy for nickel processing, particularly in energy-intensive smelting and leaching of a clay-like material called laterite, results in a high carbon intensity for nickel produced in the region, compared to other major producing regions such as Australia.Q: What role can industry and policymakers play in helping to meet growing demand while improving environmental safety?Bhuwalka: In consuming countries, policies can foster “discerning demand,” which means creating incentives for companies to source nickel from producers that prioritize sustainability. This can be achieved through regulations that establish acceptable environmental footprints for imported materials, such as limits on carbon emissions from nickel production. For example, the EU’s Critical Raw Materials Act and the U.S. Inflation Reduction Act could be leveraged to promote responsible sourcing. Additionally, governments can use their purchasing power to favor sustainably produced nickel in public procurement, which could influence industry practices and encourage the adoption of sustainability standards.On the supply side, nickel-producing countries like Indonesia can implement policies to mitigate the adverse environmental and social impacts of nickel extraction. This includes strengthening environmental regulations and enforcement to reduce the footprint of mining and processing, potentially through stricter pollution limits and responsible mine waste management. In addition, supporting community engagement, implementing benefit-sharing mechanisms, and investing in cleaner nickel processing technologies are also crucial.Internationally, harmonizing sustainability standards and facilitating capacity building and technology transfer between developed and developing countries can create a level playing field and prevent unsustainable practices. Responsible investment practices by international financial institutions, favoring projects that meet high environmental and social standards, can also contribute to a stable and sustainable nickel supply chain. More

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      in Environment

      Bubble findings could unlock better electrode and electrolyzer designs

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      Industrial electrochemical processes that use electrodes to produce fuels and chemical products are hampered by the formation of bubbles that block parts of the electrode surface, reducing the area available for the active reaction. Such blockage reduces the performance of the electrodes by anywhere from 10 to 25 percent.But new research reveals a decades-long misunderstanding about the extent of that interference. The findings show exactly how the blocking effect works and could lead to new ways of designing electrode surfaces to minimize inefficiencies in these widely used electrochemical processes.It has long been assumed that the entire area of the electrode shadowed by each bubble would be effectively inactivated. But it turns out that a much smaller area — roughly the area where the bubble actually contacts the surface — is blocked from its electrochemical activity. The new insights could lead directly to new ways of patterning the surfaces to minimize the contact area and improve overall efficiency.The findings are reported today in the journal Nanoscale, in a paper by recent MIT graduate Jack Lake PhD ’23, graduate student Simon Rufer, professor of mechanical engineering Kripa Varanasi, research scientist Ben Blaiszik, and six others at the University of Chicago and Argonne National Laboratory. The team has made available an open-source, AI-based software tool that engineers and scientists can now use to automatically recognize and quantify bubbles formed on a given surface, as a first step toward controlling the electrode material’s properties.

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      Gas-evolving electrodes, often with catalytic surfaces that promote chemical reactions, are used in a wide variety of processes, including the production of “green” hydrogen without the use of fossil fuels, carbon-capture processes that can reduce greenhouse gas emissions, aluminum production, and the chlor-alkali process that is used to make widely used chemical products.These are very widespread processes. The chlor-alkali process alone accounts for 2 percent of all U.S. electricity usage; aluminum production accounts for 3 percent of global electricity; and both carbon capture and hydrogen production are likely to grow rapidly in coming years as the world strives to meet greenhouse-gas reduction targets. So, the new findings could make a real difference, Varanasi says.“Our work demonstrates that engineering the contact and growth of bubbles on electrodes can have dramatic effects” on how bubbles form and how they leave the surface, he says. “The knowledge that the area under bubbles can be significantly active ushers in a new set of design rules for high-performance electrodes to avoid the deleterious effects of bubbles.”“The broader literature built over the last couple of decades has suggested that not only that small area of contact but the entire area under the bubble is passivated,” Rufer says. The new study reveals “a significant difference between the two models because it changes how you would develop and design an electrode to minimize these losses.”To test and demonstrate the implications of this effect, the team produced different versions of electrode surfaces with patterns of dots that nucleated and trapped bubbles at different sizes and spacings. They were able to show that surfaces with widely spaced dots promoted large bubble sizes but only tiny areas of surface contact, which helped to make clear the difference between the expected and actual effects of bubble coverage.Developing the software to detect and quantify bubble formation was necessary for the team’s analysis, Rufer explains. “We wanted to collect a lot of data and look at a lot of different electrodes and different reactions and different bubbles, and they all look slightly different,” he says. Creating a program that could deal with different materials and different lighting and reliably identify and track the bubbles was a tricky process, and machine learning was key to making it work, he says.Using that tool, he says, they were able to collect “really significant amounts of data about the bubbles on a surface, where they are, how big they are, how fast they’re growing, all these different things.” The tool is now freely available for anyone to use via the GitHub repository.By using that tool to correlate the visual measures of bubble formation and evolution with electrical measurements of the electrode’s performance, the researchers were able to disprove the accepted theory and to show that only the area of direct contact is affected. Videos further proved the point, revealing new bubbles actively evolving directly under parts of a larger bubble.The researchers developed a very general methodology that can be applied to characterize and understand the impact of bubbles on any electrode or catalyst surface. They were able to quantify the bubble passivation effects in a new performance metric they call BECSA (Bubble-induced electrochemically active surface), as opposed to ECSA (electrochemically active surface area), that is used in the field. “The BECSA metric was a concept we defined in an earlier study but did not have an effective method to estimate until this work,” says Varanasi.The knowledge that the area under bubbles can be significantly active ushers in a new set of design rules for high-performance electrodes. This means that electrode designers should seek to minimize bubble contact area rather than simply bubble coverage, which can be achieved by controlling the morphology and chemistry of the electrodes. Surfaces engineered to control bubbles can not only improve the overall efficiency of the processes and thus reduce energy use, they can also save on upfront materials costs. Many of these gas-evolving electrodes are coated with catalysts made of expensive metals like platinum or iridium, and the findings from this work can be used to engineer electrodes to reduce material wasted by reaction-blocking bubbles.Varanasi says that “the insights from this work could inspire new electrode architectures that not only reduce the usage of precious materials, but also improve the overall electrolyzer performance,” both of which would provide large-scale environmental benefits.The research team included Jim James, Nathan Pruyne, Aristana Scourtas, Marcus Schwarting, Aadit Ambalkar, Ian Foster, and Ben Blaiszik at the University of Chicago and Argonne National Laboratory. The work was supported by the U.S. Department of Energy under the ARPA-E program. More

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      in Energy

      Proton-conducting materials could enable new green energy technologies

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      As the name suggests, most electronic devices today work through the movement of electrons. But materials that can efficiently conduct protons — the nucleus of the hydrogen atom — could be key to a number of important technologies for combating global climate change.Most proton-conducting inorganic materials available now require undesirably high temperatures to achieve sufficiently high conductivity. However, lower-temperature alternatives could enable a variety of technologies, such as more efficient and durable fuel cells to produce clean electricity from hydrogen, electrolyzers to make clean fuels such as hydrogen for transportation, solid-state proton batteries, and even new kinds of computing devices based on iono-electronic effects.In order to advance the development of proton conductors, MIT engineers have identified certain traits of materials that give rise to fast proton conduction. Using those traits quantitatively, the team identified a half-dozen new candidates that show promise as fast proton conductors. Simulations suggest these candidates will perform far better than existing materials, although they still need to be conformed experimentally. In addition to uncovering potential new materials, the research also provides a deeper understanding at the atomic level of how such materials work.The new findings are described in the journal Energy and Environmental Sciences, in a paper by MIT professors Bilge Yildiz and Ju Li, postdocs Pjotrs Zguns and Konstantin Klyukin, and their collaborator Sossina Haile and her students from Northwestern University. Yildiz is the Breene M. Kerr Professor in the departments of Nuclear Science and Engineering, and Materials Science and Engineering.“Proton conductors are needed in clean energy conversion applications such as fuel cells, where we use hydrogen to produce carbon dioxide-free electricity,” Yildiz explains. “We want to do this process efficiently, and therefore we need materials that can transport protons very fast through such devices.”Present methods of producing hydrogen, for example steam methane reforming, emit a great deal of carbon dioxide. “One way to eliminate that is to electrochemically produce hydrogen from water vapor, and that needs very good proton conductors,” Yildiz says. Production of other important industrial chemicals and potential fuels, such as ammonia, can also be carried out through efficient electrochemical systems that require good proton conductors.But most inorganic materials that conduct protons can only operate at temperatures of 200 to 600 degrees Celsius (roughly 450 to 1,100 Fahrenheit), or even higher. Such temperatures require energy to maintain and can cause degradation of materials. “Going to higher temperatures is not desirable because that makes the whole system more challenging, and the material durability becomes an issue,” Yildiz says. “There is no good inorganic proton conductor at room temperature.” Today, the only known room-temperature proton conductor is a polymeric material that is not practical for applications in computing devices because it can’t easily be scaled down to the nanometer regime, she says.To tackle the problem, the team first needed to develop a basic and quantitative understanding of exactly how proton conduction works, taking a class of inorganic proton conductors, called solid acids. “One has to first understand what governs proton conduction in these inorganic compounds,” she says. While looking at the materials’ atomic configurations, the researchers identified a pair of characteristics that directly relates to the materials’ proton-carrying potential.As Yildiz explains, proton conduction first involves a proton “hopping from a donor oxygen atom to an acceptor oxygen. And then the environment has to reorganize and take the accepted proton away, so that it can hop to another neighboring acceptor, enabling long-range proton diffusion.” This process happens in many inorganic solids, she says. Figuring out how that last part works — how the atomic lattice gets reorganized to take the accepted proton away from the original donor atom — was a key part of this research, she says.The researchers used computer simulations to study a class of materials called solid acids that become good proton conductors above 200 degrees Celsius. This class of materials has a substructure called the polyanion group sublattice, and these groups have to rotate and take the proton away from its original site so it can then transfer to other sites. The researchers were able to identify the phonons that contribute to the flexibility of this sublattice, which is essential for proton conduction. Then they used this information to comb through vast databases of theoretically and experimentally possible compounds, in search of better proton conducting materials.As a result, they found solid acid compounds that are promising proton conductors and that have been developed and produced for a variety of different applications but never before studied as proton conductors; these compounds turned out to have just the right characteristics of lattice flexibility. The team then carried out computer simulations of how the specific materials they identified in their initial screening would perform under relevant temperatures, to confirm their suitability as proton conductors for fuel cells or other uses. Sure enough, they found six promising materials, with predicted proton conduction speeds faster than the best existing solid acid proton conductors.“There are uncertainties in these simulations,” Yildiz cautions. “I don’t want to say exactly how much higher the conductivity will be, but these look very promising. Hopefully this motivates the experimental field to try to synthesize them in different forms and make use of these compounds as proton conductors.”Translating these theoretical findings into practical devices could take some years, she says. The likely first applications would be for electrochemical cells to produce fuels and chemical feedstocks such as hydrogen and ammonia, she says.The work was supported by the U.S. Department of Energy, the Wallenberg Foundation, and the U.S. National Science Foundation. More

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      in Energy

      AI method radically speeds predictions of materials’ thermal properties

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      It is estimated that about 70 percent of the energy generated worldwide ends up as waste heat.If scientists could better predict how heat moves through semiconductors and insulators, they could design more efficient power generation systems. However, the thermal properties of materials can be exceedingly difficult to model.The trouble comes from phonons, which are subatomic particles that carry heat. Some of a material’s thermal properties depend on a measurement called the phonon dispersion relation, which can be incredibly hard to obtain, let alone utilize in the design of a system.A team of researchers from MIT and elsewhere tackled this challenge by rethinking the problem from the ground up. The result of their work is a new machine-learning framework that can predict phonon dispersion relations up to 1,000 times faster than other AI-based techniques, with comparable or even better accuracy. Compared to more traditional, non-AI-based approaches, it could be 1 million times faster.This method could help engineers design energy generation systems that produce more power, more efficiently. It could also be used to develop more efficient microelectronics, since managing heat remains a major bottleneck to speeding up electronics.“Phonons are the culprit for the thermal loss, yet obtaining their properties is notoriously challenging, either computationally or experimentally,” says Mingda Li, associate professor of nuclear science and engineering and senior author of a paper on this technique.Li is joined on the paper by co-lead authors Ryotaro Okabe, a chemistry graduate student; and Abhijatmedhi Chotrattanapituk, an electrical engineering and computer science graduate student; Tommi Jaakkola, the Thomas Siebel Professor of Electrical Engineering and Computer Science at MIT; as well as others at MIT, Argonne National Laboratory, Harvard University, the University of South Carolina, Emory University, the University of California at Santa Barbara, and Oak Ridge National Laboratory. The research appears in Nature Computational Science.Predicting phononsHeat-carrying phonons are tricky to predict because they have an extremely wide frequency range, and the particles interact and travel at different speeds.A material’s phonon dispersion relation is the relationship between energy and momentum of phonons in its crystal structure. For years, researchers have tried to predict phonon dispersion relations using machine learning, but there are so many high-precision calculations involved that models get bogged down.“If you have 100 CPUs and a few weeks, you could probably calculate the phonon dispersion relation for one material. The whole community really wants a more efficient way to do this,” says Okabe.The machine-learning models scientists often use for these calculations are known as graph neural networks (GNN). A GNN converts a material’s atomic structure into a crystal graph comprising multiple nodes, which represent atoms, connected by edges, which represent the interatomic bonding between atoms.While GNNs work well for calculating many quantities, like magnetization or electrical polarization, they are not flexible enough to efficiently predict an extremely high-dimensional quantity like the phonon dispersion relation. Because phonons can travel around atoms on X, Y, and Z axes, their momentum space is hard to model with a fixed graph structure.To gain the flexibility they needed, Li and his collaborators devised virtual nodes.They create what they call a virtual node graph neural network (VGNN) by adding a series of flexible virtual nodes to the fixed crystal structure to represent phonons. The virtual nodes enable the output of the neural network to vary in size, so it is not restricted by the fixed crystal structure.Virtual nodes are connected to the graph in such a way that they can only receive messages from real nodes. While virtual nodes will be updated as the model updates real nodes during computation, they do not affect the accuracy of the model.“The way we do this is very efficient in coding. You just generate a few more nodes in your GNN. The physical location doesn’t matter, and the real nodes don’t even know the virtual nodes are there,” says Chotrattanapituk.Cutting out complexitySince it has virtual nodes to represent phonons, the VGNN can skip many complex calculations when estimating phonon dispersion relations, which makes the method more efficient than a standard GNN. The researchers proposed three different versions of VGNNs with increasing complexity. Each can be used to predict phonons directly from a material’s atomic coordinates.Because their approach has the flexibility to rapidly model high-dimensional properties, they can use it to estimate phonon dispersion relations in alloy systems. These complex combinations of metals and nonmetals are especially challenging for traditional approaches to model.The researchers also found that VGNNs offered slightly greater accuracy when predicting a material’s heat capacity. In some instances, prediction errors were two orders of magnitude lower with their technique.A VGNN could be used to calculate phonon dispersion relations for a few thousand materials in just a few seconds with a personal computer, Li says.This efficiency could enable scientists to search a larger space when seeking materials with certain thermal properties, such as superior thermal storage, energy conversion, or superconductivity.Moreover, the virtual node technique is not exclusive to phonons, and could also be used to predict challenging optical and magnetic properties.In the future, the researchers want to refine the technique so virtual nodes have greater sensitivity to capture small changes that can affect phonon structure.“Researchers got too comfortable using graph nodes to represent atoms, but we can rethink that. Graph nodes can be anything. And virtual nodes are a very generic approach you could use to predict a lot of high-dimensional quantities,” Li says.“The authors’ innovative approach significantly augments the graph neural network description of solids by incorporating key physics-informed elements through virtual nodes, for instance, informing wave-vector dependent band-structures and dynamical matrices,” says Olivier Delaire, associate professor in the Thomas Lord Department of Mechanical Engineering and Materials Science at Duke University, who was not involved with this work. “I find that the level of acceleration in predicting complex phonon properties is amazing, several orders of magnitude faster than a state-of-the-art universal machine-learning interatomic potential. Impressively, the advanced neural net captures fine features and obeys physical rules. There is great potential to expand the model to describe other important material properties: Electronic, optical, and magnetic spectra and band structures come to mind.”This work is supported by the U.S. Department of Energy, National Science Foundation, a Mathworks Fellowship, a Sow-Hsin Chen Fellowship, the Harvard Quantum Initiative, and the Oak Ridge National Laboratory. More

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      in Environment

      How to increase the rate of plastics recycling

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      While recycling systems and bottle deposits have become increasingly widespread in the U.S., actual rates of recycling are “abysmal,” according to a team of MIT researchers who studied the rates for recycling of PET, the plastic commonly used in beverage bottles. However, their findings suggest some ways to change this.The present rate of recycling for PET, or polyethylene terephthalate, bottles nationwide is about 24 percent and has remained stagnant for a decade, the researchers say. But their study indicates that with a nationwide bottle deposit program, the rates could increase to 82 percent, with nearly two-thirds of all PET bottles being recycled into new bottles, at a net cost of just a penny a bottle when demand is robust. At the same time, they say, policies would be needed to ensure a sufficient demand for the recycled material.The findings are being published today in the Journal of Industrial Ecology, in a paper by MIT professor of materials science and engineering Elsa Olivetti, graduate students Basuhi Ravi and Karan Bhuwalka, and research scientist Richard Roth.The team looked at PET bottle collection and recycling rates in different states as well as other nations with and without bottle deposit policies, and with or without curbside recycling programs, as well as the inputs and outputs of various recycling companies and methods. The researchers say this study is the first to look in detail at the interplay between public policies and the end-to-end realities of the packaging production and recycling market.They found that bottle deposit programs are highly effective in the areas where they are in place, but at present there is not nearly enough collection of used bottles to meet the targets set by the packaging industry. Their analysis suggests that a uniform nationwide bottle deposit policy could achieve the levels of recycling that have been mandated by proposed legislation and corporate commitments.The recycling of PET is highly successful in terms of quality, with new products made from all-recycled material virtually matching the qualities of virgin material. And brands have shown that new bottles can be safely made with 100 percent postconsumer waste. But the team found that collection of the material is a crucial bottleneck that leaves processing plants unable to meet their needs. However, with the right policies in place, “one can be optimistic,” says Olivetti, who is the Jerry McAfee Professor in Engineering and the associate dean of the School of Engineering.“A message that we have found in a number of cases in the recycling space is that if you do the right work to support policies that think about both the demand but also the supply,” then significant improvements are possible, she says. “You have to think about the response and the behavior of multiple actors in the system holistically to be viable,” she says. “We are optimistic, but there are many ways to be pessimistic if we’re not thinking about that in a holistic way.”For example, the study found that it is important to consider the needs of existing municipal waste-recovery facilities. While expanded bottle deposit programs are essential to increase recycling rates and provide the feedstock to companies recycling PET into new products, the current facilities that process material from curbside recycling programs will lose revenue from PET bottles, which are a relatively high-value product compared to the other materials in the recycled waste stream. These companies would lose a source of their income if the bottles are collected through deposit programs, leaving them with only the lower-value mixed plastics.The researchers developed economic models based on rates of collection found in the states with deposit programs, recycled-content requirements, and other policies, and used these models to extrapolate to the nation as a whole. Overall, they found that the supply needs of packaging producers could be met through a nationwide bottle deposit system with a 10-cent deposit per bottle — at a net cost of about 1 cent per bottle produced when demand is strong. This need not be a federal program, but rather one where the implementation would be left up to the individual states, Olivetti says.Other countries have been much more successful in implementing deposit systems that result in very high participation rates. Several European countries manage to collect more than 90 percent of PET bottles for recycling, for example. But in the U.S., less than 29 percent are collected, and after losses in the recycling chain about 24 percent actually get recycled, the researchers found. Whereas 73 percent of Americans have access to curbside recycling, presently only 10 states have bottle deposit systems in place.Yet the demand is there so far. “There is a market for this material,” says Olivetti. While bottles collected through mixed-waste collection can still be recycled to some extent, those collected through deposit systems tend to be much cleaner and require less processing, and so are more economical to recycle into new bottles, or into textiles.To be effective, policies need to not just focus on increasing rates of recycling, but on the whole cycle of supply and demand and the different players involved, Olivetti says. Safeguards would need to be in place to protect existing recycling facilities from the lost revenues they would suffer as a result of bottle deposits, perhaps in the form of subsidies funded by fees on the bottle producers, to avoid putting these essential parts of the processing chain out of business. And other policies may be needed to ensure the continued market for the material that gets collected, including recycled content requirements and extended producer responsibility regulations, the team found.At this stage, it’s important to focus on the specific waste streams that can most effectively be recycled, and PET, along with many metals, clearly fit that category. “When we start to think about mixed plastic streams, that’s much more challenging from an environmental perspective,” she says. “Recycling systems need to be pursuing extended producers’ responsibility, or specifically thinking about materials designed more effectively toward recycled content,” she says.It’s also important to address “what the right metrics are to design for sustainably managed materials streams,” she says. “It could be energy use, could be circularity [for example, making old bottles into new bottles], could be around waste reduction, and making sure those are all aligned. That’s another kind of policy coordination that’s needed.” More

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      in Security

      Researchers develop a detector for continuously monitoring toxic gases

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      Most systems used to detect toxic gases in industrial or domestic settings can be used only once, or at best a few times. Now, researchers at MIT have developed a detector that could provide continuous monitoring for the presence of these gases, at low cost.The new system combines two existing technologies, bringing them together in a way that preserves the advantages of each while avoiding their limitations. The team used a material called a metal-organic framework, or MOF, which is highly sensitive to tiny traces of gas but whose performance quickly degrades, and combined it with a polymer material that is highly durable and easier to process, but much less sensitive.The results are reported today in the journal Advanced Materials, in a paper by MIT professors Aristide Gumyusenge, Mircea Dinca, Heather Kulik, and Jesus del Alamo, graduate student Heejung Roh, and postdocs Dong-Ha Kim, Yeongsu Cho, and Young-Moo Jo.Highly porous and with large surface areas, MOFs come in a variety of compositions. Some can be insulators, but the ones used for this work are highly electrically conductive. With their sponge-like form, they are effective at capturing molecules of various gases, and the sizes of their pores can be tailored to make them selective for particular kinds of gases. “If you are using them as a sensor, you can recognize if the gas is there if it has an effect on the resistivity of the MOF,” says Gumyusenge, the paper’s senior author and the Merton C. Flemings Career Development Assistant Professor of Materials Science and Engineering.The drawback for these materials’ use as detectors for gases is that they readily become saturated, and then can no longer detect and quantify new inputs. “That’s not what you want. You want to be able to detect and reuse,” Gumyusenge says. “So, we decided to use a polymer composite to achieve this reversibility.”The team used a class of conductive polymers that Gumyusenge and his co-workers had previously shown can respond to gases without permanently binding to them. “The polymer, even though it doesn’t have the high surface area that the MOFs do, will at least provide this recognize-and-release type of phenomenon,” he says.The team combined the polymers in a liquid solution along with the MOF material in powdered form, and deposited the mixture on a substrate, where they dry into a uniform, thin coating. By combining the polymer, with its quick detection capability, and the more sensitive MOFs, in a one-to-one ratio, he says, “suddenly we get a sensor that has both the high sensitivity we get from the MOF and the reversibility that is enabled by the presence of the polymer.”The material changes its electrical resistance when molecules of the gas are temporarily trapped in the material. These changes in resistance can be continuously monitored by simply attaching an ohmmeter to track the resistance over time. Gumyusenge and his students demonstrated the composite material’s ability to detect nitrogen dioxide, a toxic gas produced by many kinds of combustion, in a small lab-scale device. After 100 cycles of detection, the material was still maintaining its baseline performance within a margin of about 5 to 10 percent, demonstrating its long-term use potential.In addition, this material has far greater sensitivity than most presently used detectors for nitrogen dioxide, the team reports. This gas is often detected after the use of stove ovens. And, with this gas recently linked to many asthma cases in the U.S., reliable detection in low concentrations is important. The team demonstrated that this new composite could detect, reversibly, the gas at concentrations as low as 2 parts per million.While their demonstration was specifically aimed at nitrogen dioxide, Gumyusenge says, “we can definitely tailor the chemistry to target other volatile molecules,” as long as they are small polar analytes, “which tend to be most of the toxic gases.”Besides being compatible with a simple hand-held detector or a smoke-alarm type of device, one advantage of the material is that the polymer allows it to be deposited as an extremely thin uniform film, unlike regular MOFs, which are generally in an inefficient powder form. Because the films are so thin, there is little material needed and production material costs could be low; the processing methods could be typical of those used for industrial coating processes. “So, maybe the limiting factor will be scaling up the synthesis of the polymers, which we’ve been synthesizing in small amounts,” Gumyusenge says.“The next steps will be to evaluate these in real-life settings,” he says. For example, the material could be applied as a coating on chimneys or exhaust pipes to continuously monitor gases through readings from an attached resistance monitoring device. In such settings, he says, “we need tests to check if we truly differentiate it from other potential contaminants that we might have overlooked in the lab setting. Let’s put the sensors out in real-world scenarios and see how they do.”The work was supported by the MIT Climate and Sustainability Consortium (MCSC), the Abdul Latif Jameel Water and Food Systems Lab (J-WAFS) at MIT, and the U.S. Department of Energy. More