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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Toward Sustainable Lithium Recovery: A Universal Hydrothermal Approach for Lithium Extraction

The rapid growth of lithium-ion battery (LIB) deployment presents critical challenges in sustainable end-of-life management and raw material recovery. Conventional pyrometallurgical and hydrometallurgical methods suffer from high energy demand, lithium loss, and complex wastewater treatment. This study established a universal, highly efficient, and sustainable hydrothermal route for lithium extraction and material recovery from various spent lithium-ion battery cathodes using 1,2,4,5-benzenetetracarboxylic acid (BTCA). The optimized process achieved over 99% lithium leaching efficiency for lithium iron phosphate (LFP) and LiNi x Mn y Co 1–x–y O 2 (NMC), with transition metal coleaching below 1%. It was also broadly applicable to lithium manganese oxide, lithium cobalt oxide, and black mass, achieving 98.5%, 98.95%, and 94.06% leaching efficiencies, respectively. The extracted lithium was directly converted into battery-grade lithium sources, while transition metals were recovered as oxides. Unreacted BTCA was efficiently regenerated and reused without degradation. Electrochemical evaluation confirmed that cathode materials synthesized with recovered lithium exhibit comparable performance to commercial products. Compared to conventional hydrometallurgy, the BTCA-based process increased revenue by over 40% and reduced greenhouse gas emissions by up to 39%. This closed-loop, chemistry-agnostic strategy offered a scalable and economically viable solution for industrial LIB recycling, enabling resource circularity and reducing dependency on primary critical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Development of limited-view tomography for measurement of Spray G plume direction and liquid volume fraction

Abstract The method for direct injection of fuel in the cylinder of an IC engines is important to high-efficiency and low-emission performance. Optical spray diagnostics plays an important role in understanding plume movement and interaction for multi-hole injectors, and providing baseline understanding used for computational optimization of fuel delivery. Traditional planar or line-of-sight diagnostics fail to capture the liquid distribution because of optical thickness concerns. This work proposes a high-speed (67 kHz) extinction imaging technique at various injector rotations coupled to computed tomography (CT) for time-resolved reconstruction of liquid volume fraction in three dimensions. The number of views selected and processing were based on synthetic (modeled) liquid volume fraction data where extinction and CT adequately reconstructed each plume. The exercise showed that for an 8-hole, symmetric-design injector (ECN Spray G), only three different views are enough to reproduce the direction of each plume, and particularly the mean plume direction. Therefore, the number of views was minimized for experiments to save expense. Measurements applying this limited-view technique confirm plume–plume variations also detected with mechanical patternation, while providing better spatial and temporal resolution than achieved previously. Uncertainties due to the limited view within pressurized spray chambers, the droplet size, and optically thick regions are discussed. Graphic abstract

42 ENGINEERING↗
DOE OSTI2026

Experimental Evidence of Free Carrier Generation in 2D Hybrid Organic–Inorganic Perovskites

Despite the significant potential of 2D hybrid organic–inorganic perovskites (2DHOIPs) for high-efficiency optoelectronics application-comparable to their 3D counterparts, the fundamental carrier photogeneration remains unclear. In contrast to conventional ultrafast optical property characterization, we use ultrafast photocurrent spectroscopy to investigate the early-time electrical properties of type-I and type-II 2DHOIPs by manipulating the quantum confinement and the dielectric quantum matching effect. We discovered that the high frequency dielectric quantum matching effect plays a major role in 2DHOIPs, demonstrated by their high carrier mobility (µ), near-unity photogeneration quantum yield (Φ), below-room temperature exciton binding energy (E b ), and approaching 3D space factor (DSF). Our work shows that the optoelectronic performances of 2DHOIPs are comparable to their counterparts of 3DHOIPs.

2D perovskite↗
DOE OSTI2025

Porous transport electrodes for oxygen evolution reaction in proton exchange membrane water electrolysis -cells: Materials, designs, and diagnoses

H 2 production using proton exchange membrane (PEM) water electrolysis (PEMWE) cells has received considerable attention because of the high efficiencies of these cells and no harmful emissions from the related process. In PEMWE cells, porous transport electrodes (PTEs) composed of a catalyst layer (CL) comprising O 2 evolution reaction (OER) catalysts, porous transport layer (PTL), and PEM play key roles in the stack performance and lifetime. Herein, Ir-based and non-precious-metal OER catalysts that are highly active and stable at low pH values and high anodic potentials are reviewed to understand their OER mechanisms. Various strategies are proposed for engineering CLs and PTLs to improve the interfacial properties and mass transfers of reactants and products to and from the active sites. Additionally, diagnoses of PTEs is significantly crucial for interpreting electrochemical processes and addressing their current challenges. Therefore, half-cell analyses, including diffusion electrode (DE), floating electrode (FE), and modified rotating disk electrode (MRDE) techniques, are explored, and membrane electrode assembly (MEA)-based analyses, such as the polarization technique, electrochemical impedance spectroscopy, and magnetic field analysis, are established. In conclusion, this study aims to provide an overview of recent technologies used for the engineering and diagnostic tools of PEMWE cells and insights into the advanced components and systems to be developed in this field.

Diagnosis of PEMWE Cells↗
DOE OSTI2026

Ultrafast Nanoimaging of Carrier Funneling in Composition-Graded Semiconductor Nanowires

Recent advances in bandgap engineering of low-dimensional semiconductors have enabled high-efficiency carrier transport in miniaturized electronic and optoelectronic devices. The physical properties and functionalities of these materials are governed by complex carrier dynamics coupled with multiple transport mechanisms in tailored band structures. Here, we report ultrafast nanoimaging of carrier funneling and recombination in composition-grade CdSxSe1-x nanowires using pump-probe near-field nanoscopy. Leveraging the high resolution of this technique in both space and time, we resolve nanoscale local carrier dynamics along composition-graded nanowires, revealing the local variation of composition-dependent carrier mobilities and lifetimes that significantly differ from their uniform composition counterparts. Furthermore, we demonstrate a length-dependent behavior wherein shorter nanowires exhibit enhanced funneling effects, accelerating carrier transport by up to 33%. Our findings provide direct visualization of nanoscale carrier transport while supporting an effective approach for investigating complex carrier interactions in inhomogeneous semiconductor nanostructures, with implications for optimizing next-generation optoelectronic devices.

Yang, Rundi↗
DOE OSTI2025

Effect of magnetic field inclination on black hole jet power and particle acceleration

Rotating black holes are known to launch relativistic jets and accelerate particles if they accrete a magnetized plasma. It remains unclear, however, how the global magnetic field orientation affects the jet powering efficiency. We propose the first kinetic study of a collisionless plasma around a Kerr black hole embedded in a magnetic field that is inclined with respect to the black hole spin axis. Using three-dimensional general relativistic particle-in-cell simulations, we show that while oblique magnetic field configurations significantly reduce the jet power, particle acceleration still remains highly efficient. This suggests that black holes producing a weak jet might still be bright sources of nonthermal radiation and cosmic rays.

acceleration of particles↗
DOE OSTI2020

FY 2019 DOE-EERE Materials Vehicle Technologies Office Consolidated Report

The Materials Technology Program supports the Vehicle Technologies Office’s mission to help consumers and businesses reduce their transportation energy costs while meeting or exceeding vehicle performance expectations. The propulsion materials research portfolio seeks to develop higher performance materials that can withstand increasingly extreme environments and address the future properties needed for a variety of high-efficiency powertrain types, sizes, fueling concepts, and combustion modes. The lightweight materials research portfolio enables improvements in fuel economy by providing properties that are equal to or better than traditional materials at a lower weight. Because it takes less energy to accelerate a lighter object, replacing cast-iron and traditional steel components with lightweight materials such as advanced high-strength steels, magnesium alloys, aluminum alloys, and fiber-reinforced polymer composites can directly reduce a vehicle’s fuel consumption. By 2025, Materials Technology research activities seek to enable a 25% weight reduction of the glider for light-duty vehicles including body, chassis, and interior as compared to a 2015 baseline at no more than a $5/lb-saved increase in cost.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

FY2019 Materials Annual Progress Report

The Materials Technology Program supports the Vehicle Technologies Office’s (VTO’s) mission to help consumers and businesses reduce their transportation energy costs while meeting or exceeding vehicle performance expectations. The propulsion materials research portfolio seeks to develop higher performance materials that can withstand increasingly extreme environments and address the future properties needed for a variety of high-efficiency powertrain types, sizes, fueling concepts, and combustion modes. The lightweight materials research portfolio enables improvements in fuel economy by providing properties that are equal to or better than traditional materials at a lower weight. Because it takes less energy to accelerate a lighter object, replacing cast-iron and traditional steel components with lightweight materials such as advanced high-strength steels, magnesium (Mg) alloys, aluminum (Al) alloys, and fiber-reinforced polymer composites can directly reduce a vehicle’s fuel consumption. By 2025, Materials Technology research activities seek to enable a 25% weight reduction of the glider for light-duty (LD) vehicles including body, chassis, and interior as compared to a 2015 baseline at no more than a $5/lb-saved increase in cost.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Stable Cadmium-Free Quantum Dot Optical Down-Converters for Solid State Lighting

Quantum dots (QDs) have been used in commercial solid-state lighting (SSL) applications to improve the energy efficiency of light generation at warm color temperatures. By increasing the amount of QDs used in each product, further energy savings are possible; however, traditional QDs contain cadmium, which has regulatory limits on its concentration in consumer products. As described within this final technical report, we have established that heavy-metal free QDs made from indium phosphide (InP) exhibit highly efficient emission at the temperatures and fluxes relevant to SSL. However, the maintenance of this emission is compromised during long term operation due to QD oxidation. We have identified multiple methods to slow the oxidation rate, which has improved the operational stability of these materials more than 200 times longer than at the project start. Beyond these improvements, heavy-metal free QDs require a further hundred-fold increase in stability to enable use in mid-power SSL and a ten-fold increase in stability to enable use in diffuse SSL applications. The outcomes of this project demonstrate feasibility for the use of heavy-metal free QDs in commercial SSL applications with potential use in diffuse SSL applications in the near term (1-2 years) pending market need.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Arithmetic Primitives for Efficient Neuromorphic Computing

Neuromorphic computing is steadily gaining popularity in many scientific and engineering disciplines. However, one of the biggest problems that has prevented widespread usage of neuromorphic computing is the lack of efficient encoding methods. Traditional encoding methods such as binning, rate encoding, and temporal encoding are based on unary encoding and generate a large number of spikes for certain applications, making them less energy efficient. Lack of better encoding methods has also prevented preprocessing operations from being carried out on neuromorphic computers. As a result, over 99% of the time can be spent on data preprocessing and data transfer operations in some cases, leading to an inefficient workflow. In this paper, we present preliminary results that would enable us to efficiently encode data and perform basic arithmetic operations on neuromorphic computers. First, we present a neuromorphic approach for the two’s complement encoding of numbers and leverage it to devise addition and multiplication circuits, which could be used in preprocessing operations on neuromorphic computers. We test our approach on the SuperNeuroMAT simulator. Our results indicate that two’s complement is a highly efficient encoding method in terms of time, space, and energy complexity and that the addition and multiplication circuits produce accurate results on two numbers having arbitrary precision.

Wurm, Ahna↗
DOE OSTI2021

FY2020 Materials Annual Progress Report

The Materials Technology subprogram supports the Vehicle Technologies Office’s (VTO’s) mission to accelerate the deployment of clean energy technology toward achieving net-zero emissions in the transportation sector. The Propulsion Materials research portfolio seeks to develop higher performance materials that can withstand increasingly extreme environments and address the future properties needed for a variety of high-efficiency powertrain types, sizes, fueling concepts, and combustion modes. The Lightweight Materials research portfolio enables improvements in fuel economy by providing properties that are equal to or better than traditional materials at a lower weight. Because it takes less energy to accelerate a lighter object, replacing cast-iron (Fe) and traditional steel components with lightweight materials—such as advanced high-strength steels (AHSS), magnesium (Mg) alloys, aluminum (Al) alloys, and fiber-reinforced polymer composites—can directly reduce a vehicle’s fuel consumption. By 2025, the Materials Technology research activities seek to enable a 25% weight reduction of the glider for light-duty (LD) vehicles including body, chassis, and interior as compared to a 2015 baseline at no more than a $5/lb-saved increase in cost.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Multifunctional transitional metal-based phosphide nanoparticles towards improved polysulfide confinement and redox kinetics for highly stable lithium-sulfur batteries

The shuttle effect and the sluggish redox kinetics of lithium polysulfides (LiPSs) are the major issues impeding the practical applications of lithium-sulfur batteries (LSBs). Herein, a highly-efficient Ni 2 P electrocatalyst supported on N, P co-doped graphene (Ni 2 P@NPG) is developed via a simple “recrystallization-self-assembly” method to address the above issues. Here, the ultrafine Ni 2 P nanoparticles ensure abundant adsorption-diffusion-conversion interfaces for accelerating LiPSs transformation and Li 2 S deposition, which extremely decreases the accumulation of LiPSs in the electrolyte and therefore prevents the migration of LiPSs. Their superior catalytic performance is demonstrated by reduced Gibbs free energy changes of rate-limiting step based on the systematic theoretical calculations and the reduced shuttle effect is tested by the three-dimensional reconstructions of Raman depth profiles. Benefiting from these synergistic effects, the LSBs with Ni 2 P@NPG modified separators present a superior cycling performance with an average capacity decay rate of 0.048 % per cycle at 1C around the 400 cycles and a high-rate capacity of 731 mAh/g at 2C. Even with a high-sulfur loading of 3.53 mg cm –2 , the cell can still contain a reversible capacity of 809 mAh/g at 0.2C with a remarkable columbic efficiency of 98.4 %.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Insights into the Chemistry of the Cathodic Electrolyte Interphase for PTFE-Based Dry-Processed Cathodes

Dry processing is a promising method for high-performance and low-cost lithium-ion battery manufacturing which uses polytetrafluoroethylene (PTFE) as a binder. However, the electrochemical stability of the PTFE binder in the cathodes and the generated chemistry of the cathode electrolyte interphase (CEI) layers are rarely reported. In this work, the CEI properties and PTFE electrochemical stability are studied via cycling the high-loading dry-processed electrodes in electrolytes with LiPF 6 or LiClO 4 salt. Using LiClO 4 salt can eliminate other possible F sources, allowing the decomposition of PTFE to be studied. The detection of LiF in cells with the LiClO 4 salt confirms that PTFE undergoes side reaction(s) in the cathodes. When compared with LiClO 4 , the CEI layer is much thicker when LiPF 6 is used as the electrolyte salt. These results provide insights into the CEI layer and may potentially enlighten the development of binders and electrolytes for the high efficiency and long durability of DP-based LIBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Fighting the climate crisis with caloric heat pumping: Innovations to enable widespread adoption

Caloric heat pumping is a cross-cutting thermal energy technology that can cover a wide range of applications and temperatures, from millikelvins to hundreds of kelvins, with a working medium that has zero global warming potential. The technology promises cost savings and high efficiency, having 60% Carnot efficiency demonstrated to date. The Energy Earthshots™ Initiative, launched by the U.S. Department of Energy, aims to fight the climate crisis and overcome technological barriers to a decarbonized economy. The initiative focuses on the development of energy solutions that increase efficiency, reduce greenhouse gas emissions, and ensure affordability. Three out of eight Energy Earthshots™ look for alternative thermal energy technologies for extensive temperature ranges, from hydrogen liquefaction to metal-treating temperatures. Caloric heat pumping can fulfill all these requirements; however, at the current stage, caloric systems have limited presence in real-world applications. Further, this perspective discusses key efforts to address barriers hindering the widespread adoption of caloric technology. We focus on essential breakthroughs in and effective approaches to material discovery and draw a path to high-power-density, grid-interactive caloric systems to support achieving the ambitious net-zero carbon economy goal.

42 ENGINEERING↗
DOE OSTI2022

Advances in SnO 2 for Efficient and Stable n-i-p Perovskite Solar Cells

Perovskite solar cells (PSCs) based on the regular n-i-p device architecture have reached above 25% certified efficiency with continuously reported improvements in recent years. A key common factor for these recent breakthroughs is the development of SnO 2 as an effective electron transport layer in these devices. In this review, we discuss the key advances in SnO 2 development, including various deposition approaches and surface treatment strategies, to enhance the bulk and interface properties of SnO 2 for highly efficient and stable n-i-p PSCs. We also discuss the general materials chemistry associated with SnO 2 along with the corresponding materials challenges and improvement strategies, focusing on defects, intrinsic properties, and impact on device characteristics. Finally, we highlight some SnO2 implementations related to scalable processes and flexible devices, and we also provide our perspective on the future development of efficient and stable large-scale perovskite solar modules.

14 SOLAR ENERGY↗
DOE OSTI2022

Gasification of Coal and Biomass: The Route to Net-Negative-Carbon Power and Hydrogen

One promising process that is a candidate for meeting the goals of the US Department of Energy’s 21st Century Power Plant initiative is to gasify a mixture of coal and biomass to yield a syngas, which can have CO2 removed and then be used to produce hydrogen as well as an off-gas that can be used to flexibly produce power. This concept would overall be carbon net-negative and readily meet the 21st Century Power Plant initiative targets of smaller scale MW generation, high ramp rates and turndown, feedstock flexibility, and high efficiency—at a reasonable cost. Moreover, adding the large-scale production of “ultra-green” hydrogen yields a system tailored for the coming hydrogen economy, providing long-term energy storage and an attractive co-product for sale. The objective of the work being led by the Electric Power Research Institute, Inc. (EPRI), with support by Bechtel Corporation (Bechtel), Gas Technology Institute (GTI), Hamilton Mauer International, Inc. (HMI), Nebraska Public Power District (NPPD), NexantECA, Inc. (Nexant), and Wärtsilä, is to perform a front-end design and engineering (FEED) study on an oxygen-blown gasification system coupled with water-gas shift, pre-combustion CO2 capture, and pressure-swing adsorption working off a coal/biomass mix to yield high-purity hydrogen and a fuel off-gas that can generate power. Several designs are being considered that will be capable of producing 50 MW net from a flexible generator, over 8500 kg/hr of hydrogen, and net-negative CO2 emissions, at an efficiency of 50% net HHV. The plant would be hosted at an NPPD site, where opportunities for enhanced oil recovery and sequestration have been investigated and the need for low-carbon power and hydrogen is imminent. The principal biomass to be used is corn stover—prevalent in Nebraska where the plant will be located—mixed with Powder River Basin (PRB) coal, necessitating a gasifier that can use this feedstock and be flexible to allow other types. Waste plastics will also be reviewed for use. Two oxygen-blown gasifiers have been identified as candidates that have done testing with biomass including corn stover: the GTI gasifier—a high-pressure, fluidized-bed type—and HMI’s, a lower pressure moving-bed type. Both have relative advantages that are being investigated in the Phase I design study, with a resultant down select of one system for which the FEED will be performed in Phase II. The technical tasks for the proposed project are: • Design Development: Completion of design activities necessary to provide inputs for the FEED study. Multiple design cases will be assessed with the selection of the optimal one for the FEED. • Investment Case Preparation: Development of the draft investment case for the proposed process with business cases performed for the proposed host site and two other locations. • Host Site Selection: Evaluation of the two potential host sites within NPPD’s portfolio to select the preferred candidate based on technical, economic, and environmental considerations. • Environmental Information Volume (EIV) Development: Completion of the EIV for the host site. • FEED Study: Completion of a FEED study based on the design selected in Phase I. A Greenhouse Gas Life Cycle Analysis will also be performed for the process. • Update Investment Case: Finalization of the investment case based on findings from the FEED. The advantages of the proposed project are significant. Having an engaged U.S. power utility willing to provide a host site that will produce energy from coal plus a deep and experienced team is critical; the process meets all the goals of DOE’s 21st Century Power Plant initiative at an estimated total plant cost of ~$880M and a production cost of hydrogen of ~$2/kg-H2 while producing net-negative carbon power. If developed, this process has real commercial potential in the United States—supported by EPRI’s initial review of the considerable interest from selected U.S. utilities—and elsewhere around the globe. The process has fewer environmental hurdles compared to other concepts, lowering regulatory and protest risks—providing a pathway to preserving the viability of a critical indigenous energy source by transforming its use to match a changing world. This presentation will outline the motivation for the effort, summarize project plans, work completed to date, results of the Design Development task, and detailed work scope for the remainder of the project.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Gasification of Coal and Biomass: The Route to Net-Negative-Carbon Power and Hydrogen

One promising process that is a candidate for meeting the goals of the US Department of Energy’s 21st Century Power Plant initiative is to gasify a mixture of coal and biomass to yield a syngas, which can have CO2 removed and then be used to produce hydrogen as well as an off-gas that can be used to flexibly produce power. This concept would overall be carbon net-negative and readily meet the 21st Century Power Plant initiative targets of smaller scale MW generation, high ramp rates and turndown, feedstock flexibility, and high efficiency—at a reasonable cost. Moreover, adding the large-scale production of “ultra-green” hydrogen yields a system tailored for the coming hydrogen economy, providing long-term energy storage and an attractive co-product for sale. The objective of the work being led by the Electric Power Research Institute, Inc. (EPRI), with support by Bechtel Corporation (Bechtel), Gas Technology Institute (GTI), Hamilton Mauer International, Inc. (HMI), Nebraska Public Power District (NPPD), NexantECA, Inc. (Nexant), and Wärtsilä, is to perform a front-end design and engineering (FEED) study on an oxygen-blown gasification system coupled with water-gas shift, pre-combustion CO2 capture, and pressure-swing adsorption working off a coal/biomass mix to yield high-purity hydrogen and a fuel off-gas that can generate power. Several designs are being considered that will be capable of producing 50 MW net from a flexible generator, over 8500 kg/hr of hydrogen, and net-negative CO2 emissions, at an efficiency of 50% net HHV. The plant would be hosted at an NPPD site, where opportunities for enhanced oil recovery and sequestration have been investigated and the need for low-carbon power and hydrogen is imminent. The principal biomass to be used is corn stover—prevalent in Nebraska where the plant will be located—mixed with Powder River Basin (PRB) coal, necessitating a gasifier that can use this feedstock and be flexible to allow other types. Waste plastics will also be reviewed for use. Two oxygen-blown gasifiers have been identified as candidates that have done testing with biomass including corn stover: the GTI gasifier—a high-pressure, fluidized-bed type—and HMI’s, a lower pressure moving-bed type. Both have relative advantages that were investigated in the Phase I design study, with a resultant down select of one system for which the FEED will be performed in Phase II. The technical tasks for the project are: • Design Development: Completion of design activities necessary to provide inputs for the FEED study. Multiple design cases will be assessed with the selection of the optimal one for the FEED. • Investment Case Preparation: Development of the draft investment case for the proposed process with business cases performed for the proposed host site and two other locations. • Host Site Selection: Evaluation of the two potential host sites within NPPD’s portfolio to select the preferred candidate based on technical, economic, and environmental considerations. • Environmental Information Volume (EIV) Development: Completion of the EIV for the host site. • FEED Study: Completion of a FEED study based on the design selected in Phase I. A Greenhouse Gas Life Cycle Analysis will also be performed for the process. • Update Investment Case: Finalization of the investment case based on findings from the FEED. The advantages of the proposed project are significant. Having an engaged U.S. power utility willing to provide a host site that will produce energy from coal plus a deep and experienced team is critical; the process meets all the goals of DOE’s 21st Century Power Plant initiative at an estimated total plant cost of ~$880M and a production cost of hydrogen of ~$2/kg-H2 while producing net-negative carbon power. If developed, this process has real commercial potential in the United States—supported by EPRI’s initial review of the considerable interest from selected U.S. utilities—and elsewhere around the globe. The process has fewer environmental hurdles compared to other concepts, lowering regulatory and protest risks—providing a pathway to preserving the viability of a critical indigenous energy source by transforming its use to match a changing world. This presentation outlines the motivation for the effort, summarizes project plans, work completed to date, results of the Phase I effort and, and detailed work scope for the remainder of the project in the Phase II FEED effort.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Coupling High-Throughput Experiments and Regression Algorithms to Optimize PGM-Free ORR Electrocatalyst Synthesis

Over the past decades, significant improvement has been achieved in the performance of platinum group metal-free (PGM-free) materials as an alternative to Pt-based electrocatalysts for oxygen reduction reaction (ORR). However, further progress in ORR activity requires evaluation of precursors and synthesis approaches. In response to this challenge, we generated a first of its kind experimental data set of 36 samples using high-throughput synthesis and activity measurements. Several control parameters (e.g., Fe precursor identity, the precursor content, and pyrolysis temperature) were varied. We then developed several state-of-the-art machine learning (ML) based regression models to predict ORR activity, dependent on selected synthesis variables. Through an iterative algorithm, higher prediction accuracy (smaller root-mean-square error) was achieved. We identified that gradient boosting regression (GBR) and support vector regression (SVR), among several methods, work best for this data set. Aided by our ML-based surrogate models, we decided to alter catalyst synthesis conditions, which resulted in a 36% increase in measured ORR activity in comparison to the maximum ORR mass activity value of 21.9 A/g catalyst in the original data set. Overall, this combined experiment and machine learning approach represents a promising path forward toward developing highly efficient next-generation ORR electrocatalysts and, more generally, functional materials.

25 ENERGY STORAGE↗