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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High entropy powering green energy: hydrogen, batteries, electronics, and catalysis

A reformation in energy is underway to replace fossil fuels with renewable sources, driven by the development of new, robust, and multi-functional materials. High-entropy materials (HEMs) have emerged as promising candidates for various green energy applications, having unusual chemistries that give rise to remarkable functionalities. This review examines recent innovations in HEMs, focusing on hydrogen generation/storage, fuel cells, batteries, semiconductors/electronics, and catalysis—where HEMs have demonstrated the ability to outperform state-of-the-art materials. We present new master plots that illustrate the superior performance of HEMs compared to conventional systems for hydrogen generation/storage and heat-to-electricity conversion. We highlight the role of computational methods, such as density functional theory and machine learning, in accelerating the discovery and optimization of HEMs. The review also presents current challenges and proposes future directions for the field. We emphasize the need for continued integration of modeling, data, and experiments to investigate and leverage the underlying mechanisms of the HEMs that are powering progress in sustainable energy.

batteries↗
NASA NTRSDate not supplied

Evaluation of Low-Energy Hydrogen Separation Method Using Metal-Organic Frameworks (MOFs) for Closed-Loop ECLSS Air Revitalization (CLEAR)

The State-of-the-Art (SOA) air revitalization architecture onboard the International Space Station (ISS) recovered approximately 50% of the oxygen (O 2 ) from metabolic carbon dioxide (CO 2 ) via the Sabatier process from 2011 to 2017. O 2 recovery is currently constrained by the limited availability of reactant hydrogen (H 2 ) preventing complete conversion of CO 2 to H 2 O. Increasing O 2 recovery within Closed-Loop ECLSS is essential to reducing resupply mass for long-duration manned missions; specifically focusing on water (H 2 O) which supplies H 2 for Sabatier via water electrolysis. Past ground test endeavors at Marshall Space Flight Center (MSFC) have attempted to recover H 2 from Sabatier-produced CH 4 using technologies such as carbon vapor deposition (CVD) and plasma pyrolysis. The byproducts of these technologies can act as a catalyst poison or reactor deadload to the Sabatier reactor. Hydrogen separation techniques must be utilized to maintain the Sabatier catalyst during gas recycling and must be scalable, non-energy intensive, and safe to operate in a habitation setting. Research indicated that metal-organic frameworks (MOFs) could meet these criteria and were tested for their capability to capture the various carbon-based gaseous products of CVD and plasma pyrolysis such as acetylene (C 2 H 2 ), ethylene (C 2 H 4 ), ethane (C 2 H 6 ), and carbon monoxide (CO) which would purify the hydrogen gas stream passing through the MOF. A sub-scale adsorption column was developed by Marshall Space Flight Center to test three MOF candidates against a synthetic gas mixture comprised of process-relevant carbonous gases and hydrogen to evaluate the separation capability of the MOFs. The results of the hydrogen separation capability, isothermal desorption capability, and demonstrated cyclic reuse of the MOF are presented in this paper.

Kagen Crawford↗
DOE OSTI2026

Integrated Hydrogen Energy System Testing/Validation: Cooperative Research and Development Final Report, CRADA Number CRD-21-18272

Through the ARIES platform, this proposed project aims to bridge a gap and utilize the power hardware-in-the-loop (PHIL) and controller hardware-in-the-loop (CHIL) experiments and create open-source interconnection and interoperability information that can aid in faster and cheaper installation and operation of grid forming fuel cell inverters.

08 HYDROGEN↗
DOE OSTI2026

Examining experimental nitrogen-based emissions trends from ammonia/diesel and ammonia/hydrogen/diesel combustion

Ammonia has garnered interest as an alternative fuel for power sectors with heavy payload and distance requirements, such as shipping. In this study, ammonia was used in a dual-fuel compression-ignition combustion strategy to overcome some of its technical barriers, using a diesel pilot to ignite a premixed mixture of ammonia and air. Mixtures of premixed ammonia and hydrogen were also explored to evaluate whether the inclusion of hydrogen improves nitrogen-based emissions from the combustion process. A single-cylinder version of a Cummins ISB 6.7 L engine platform was used to experimentally study these effects at various global air/fuel ratios and hydrogen energy fractions. Hydrogen inclusion produced pronounced NOx and N2O emissions, while inclusion of trapped residuals increased N2O but reduced NOx. The two most recent and relevant mechanisms available in the literature—those from Xu and Zhang-Ren-Kokjohn—were used in a chemical kinetics analysis to examine the observed differences in the NOx trends from two dual-fuel ammonia/diesel datasets: (1) in which a portion of the premixed ammonia was substituted with hydrogen and (2) in which the effect of hot trapped residuals was evaluated with only ammonia/air premixed mixtures. The analysis with both mechanisms showed agreement with experimental trends; however, contributions from thermal vs. fuel-borne NOx pathways showed disagreement. A reaction pathway analysis showed that the HNO to NO pathway was the key to NO formation in the mixture.

Tyrewala, Daanish [ORNL] (ORCID:0000000208599324)↗
DOE OSTI2025

Computational insights into hydrogen adsorption energies on medium-entropy oxides

High entropy oxides (HEOs) have emerged as promising catalysts for several important chemical transformations including alkane activation. Hydrogen adsorption energy (HAE) has been used as a key descriptor for many reactions including methane C–H activation and hydrogen evolution reactions. Hence, understanding the relationship between HAEs and the surface chemistry of HEO surfaces could lay the foundation for meaningful correlations among methane C–H activation, HAE, and the complex, local environment of HEO surfaces. Here, we used a medium-entropy oxide as a prototypical system – Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O with a rock-salt structure – to interrogate these relationships. We sampled 2000 different surfaces of its (100) plane and calculated the HAEs at randomly chosen surface O sites using density functional theory (DFT). Our analysis of the 2000 data points reveals that the HAEs at the surface O sites are significantly influenced by the local environment around the adsorption sites, particularly the nature of the metal atom directly below the surface O site where H adsorbs. After comparing several popular graph-neural-network-based machine learning models, we found that the DimeNet++ model performed best achieving satisfactory accuracy in predicting HAEs for both Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O and slightly varied compositions. Our work underscores the promise of such models and the need for further refinement to address the complexity of HEOs.

Song, Haohong [Vanderbilt Univ., Nashville, TN (Un↗
DOE OSTI2025

Techno-Economic Analysis of Compressed Air Energy Storage and Hydrogen Production from Variable Renewable Energy

This study presents the techno-economic analysis (TEA) results of integrating electrolysis hydrogen (H 2 ) production, compressed air energy storage (CAES), and H 2 -fired combustion turbines in a high variable renewable energy (VRE) market environment. The inconsistent nature of VRE creates challenges for power producers in maintaining a stable electrical grid as it is increasingly utilized. The mission of the National Energy Technology Laboratory (NETL) is driving innovation and delivering energy solutions, and a multiangle approach involving H 2 production, energy storage, and next-level H 2 -fired combustion turbine generator (CTG) technologies could provide one solution for the nation’s growing electrical grid issues with increasing VRE sources. The H 2 production and CAES concept were investigated due to its ability to provide utility-scale H 2 -fueled power generation with large-scale energy storage capabilities. Two facilities with CAES and natural gas-fired CTGs (in McIntosh, Alabama, and Huntorf, Germany) have been operating for decades. In contrast, this study investigates the potential to replace the natural gas fuel with H 2 fuel. This concept has been publicly presented by both Siemens Energy and Bechtel Global Engineering, Construction & Project Management (Bechtel) at two different power generating levels. The CAES and air expansion/combustion turbine power generation in this study are primarily based on the Siemens Energy system (Bailie, Aug. 10-11, 2021) (Scheller, Feb. 21, 2023). The inclusion of a H 2 turboexpander generator is from Bechtel (Gülen, Sep. 6, 2022). A block flow diagram of the proposed process is illustrated in Exhibit ES-1.

08 HYDROGEN↗
DOE OSTI2026

Hydrogen R&D at NREL

This presentation provides an overview of the hydrogen R&D activities at NREL, including make, store, move, and use hydrogen. At NREL, our research spans the advanced water splitting materials (AWSM) and hydrogen storage R&D, performed within the HydroGEN and HyMARC Energy Materials Networks (EMN), respectively, to the materials integration and scale up work done within the H2NEW consortium, to fuel cell R&D within the M2FCT consortium, to stack and systems testing at the MW-level. These R&D activities are funded by U.S. Department of Energy Hydrogen and Fuel Cell Technologies Office.

08 HYDROGEN↗
DOE OSTI2025

Influence of stacking fault energy and hydrogen on deformation mechanisms in high Mn austenitic steels during in-situ tensile testing

High Mn austenitic steels are considered an economical alloy system for hydrogen storage and transport applications. This study used stacking fault energy (SFE) as a design parameter to achieve hydrogen embrittlement (HE)-resistant high Mn austenitic alloys. The role of hydrogen on the deformation mechanisms of low (29 mJ/m 2 ) and high SFE (49 mJ/m 2 ) alloys was evaluated through in-situ neutron diffraction during tensile loading. Hydrogen-precharging increased yield strength, partly due to hydrogen-induced lattice distortion (i.e., solute strengthening). Hydrogen accelerated the increase in defect density, including dislocations and stacking faults. The formation of planar deformation structures (twins and stacking faults), relative to dislocations, plays a critical role in promoting hydrogen-assisted fracture. The stacking fault frequency parameter obtained from neutron diffraction quantifies planar deformation tendencies, correlated with HE sensitivity. The higher SFE alloy exhibited greater resistance to HE, associated with the reduced propensity to form stacking faults and twins upon deformation in the hydrogen-precharged condition.

High Mn austenitic steel↗
DOE OSTI2025

Fossil Energy in the Hydrogen Economy – A Carbon-Water-Energy Nexus Adaptive Evaluation Platform

This project develops tools to evaluate fossil energy within the hydrogen economy. In particular, the project seeks to explore the Carbon-Water-Energy Nexus and develop adaptive evaluation tools. The primary goal of this project was to evaluate fossil-based hydrogen production methods with an emphasis on their sustainability, particularly with respect to carbon emissions and water use. The overall technical objectives that guided this evaluation consisted of 1) technology assessment, which sought to establish a comprehensive baseline of existing and emerging technologies for the generation, transportation, storage, and end use of hydrogen derived from fossil fuels, 2) carbon footprint analysis through quantification and analysis of carbon emissions associated with these hydrogen technologies, and identification of novel strategies and technologies that can effectively mitigate the carbon footprint, 3) water intensity assessment by evaluating the water needs (water-energy nexus) associated with different fossil fuel-based hydrogen technologies and proposing strategies to reduce water use, thus ensuring sustainable resource management, and 4) review of regulatory, policy and economic trends were examined to provide an overview of the factors influencing the adoption and integration of fossil fuel-derived hydrogen technologies into current energy markets. Beyond the technical outcomes, this project contributed to 5) education and workforce development through targeted training and educational opportunities for engineering students, preparing the next generation of professionals with technical, economic, and regulatory expertise in the hydrogen economy. Ultimately, this effort was intended to train the future workforce to provide useful insights to policymakers, industry stakeholders, and the broader energy community to facilitate informed decisions and responsible development within the hydrogen economy.

08 HYDROGEN↗
DOE OSTI2026

HydroGEN Consortium

HydroGEN Energy Materials Network (EMN) is an U.S. Department of Energy (DOE) EERE Hydrogen and Fuel Cell Technologies Office (HFTO)-funded consortium that aims to accelerate the discovery and development of advanced water splitting materials (AWSM) for clean, low-cost hydrogen production. Materials innovations are key to enhancing performance, durability, and cost of hydrogen generation technologies. HydroGEN is focused on low technology readiness level AWS technologies, including low- (alkaline exchanged membrane electrolysis) and high-temperature electrolysis (proton-conducting solid oxide electrolysis), photoelectrochecmical (PEC) and thermochemical (TCH) water splitting. The AWS technologies in this consortium study proton conduction in solid oxide electrolysis and hydroxide conduction in polymer electrolysis, and proton transport in photoelectrochemical water splitting. This presentation will provide an overview of the HydroGEN EMN and technical highlights of a few lab-led and DOE-awarded "seedling" R&D projects. HydroGEN continues to grow its community of industry, university, and national laboratories, forming a national innovation ecosystem focused on renewable hydrogen production.

08 HYDROGEN↗
DOE OSTI2026

HydroGEN Consortium: Advancements in Hydrogen Production

HydroGEN Energy Materials Network (EMN) is an U.S. Department of Energy (DOE) EERE Hydrogen and Fuel Cell Technologies Office (HFTO)-funded consortium that aims to accelerate the discovery and development of advanced water splitting materials (AWSM) for clean, low-cost hydrogen production. Materials innovations are key to enhancing performance, durability, and cost of hydrogen generation technologies. HydroGEN is focused on low technology readiness level AWS technologies, including low- (alkaline exchanged membrane electrolysis) and high-temperature electrolysis (proton-conducting solid oxide electrolysis), photoelectrochecmical (PEC) and thermochemical (TCH) water splitting. The AWS technologies in this consortium study proton conduction in solid oxide electrolysis and hydroxide conduction in polymer electrolysis, and proton transport in photoelectrochemical water splitting. This presentation will provide an overview of the HydroGEN EMN and technical highlights of a few lab-led and DOE-awarded "seedling" R&D projects. HydroGEN continues to grow its community of industry, university, and national laboratories, forming a national innovation ecosystem focused on renewable hydrogen production.

08 HYDROGEN↗
DOE OSTI2025

Hydrogen Applications for Energy Transition in Port and Airport Operations at the Port Authority of New York and New Jersey

The Port Authority of New York and New Jersey (PANYNJ) is focused on achieving meaningful reductions in emissions as part of its environmental sustainability efforts. To reach its 2030 target for reducing Scope 1 and Scope 2 carbon dioxide equivalent (CO2e) emissions and its goal of net-zero emissions by 2050, PANYNJ is exploring a range of energy solutions, including hydrogen technologies. This report evaluates the potential role of hydrogen in reducing emissions across key operational areas: vehicles, equipment, stationary power, aviation propulsion, and marine propulsion. It examines hydrogen's technical feasibility, infrastructure needs, and economic implications within PANYNJ's operational context. The findings aim to inform decisions as PANYNJ transitions to cleaner energy sources and reduces environmental impacts. Based on the existing literature and stakeholders' feedback, the report outlines both opportunities and challenges associated with hydrogen integration, providing insights to guide PANYNJ's future sustainability initiatives.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Learning from Arctic Microgrids: Cost and Resiliency Projections for Renewable Energy Expansion with Hydrogen and Battery Storage

Electricity in rural Alaska is provided by more than 200 standalone microgrid systems powered predominantly by diesel generators. Incorporating renewable energy generation and storage to these systems can reduce their reliance on costly imported fuel and improve sustainability; however, uncertainty remains about optimal grid architectures to minimize cost, including how and when to incorporate long-duration energy storage. This study implements a novel, multi-pronged approach to assess the techno-economic feasibility of future energy pathways in the community of Kotzebue, which has already successfully deployed solar photovoltaics, wind turbines, and battery storage systems. Using real community load, resource, and generation data, we develop a series of comparison models using the HOMER Pro software tool to evaluate microgrid architectures to meet over 90% of the annual community electricity demand with renewable generation, considering both battery and hydrogen energy storage. We find that near-term planned capacity expansions in the community could enable over 50% renewable generation and reduce the total cost of energy. Additional build-outs to reach 75% renewable generation are shown to be competitive with current costs, but further capacity expansion is not currently economical. We additionally include a cost sensitivity analysis and a storage capacity sizing assessment that suggest hydrogen storage may be economically viable if battery costs increase, but large-scale seasonal storage via hydrogen is currently unlikely to be cost-effective nor practical for the region considered. While these findings are based on data and community priorities in Kotzebue, we expect this approach to be relevant to many communities in the Arctic and Sub-Arctic regions working to improve energy reliability, sustainability, and security.

25 ENERGY STORAGE↗
DOE OSTI2024

Safety Review of the Hydrogen Components of a Reference Design of the Wind-H2-Green Steel/Ammonia Project

The Department of Energy Hydrogen Fuel Cell Technology Office and Wind Energy Technologies Office's Wind-H2-Green Steel/Ammonia project is an initiative to demonstrate the feasibility and efficacy of GW-scale integrated energy systems. The team designed reference facilities that utilize wind- and solar-produced hydrogen for industrial steel and ammonia production. This novel concept warranted review of safety codes and standards as they apply to the designs and the identification of codes and standards gaps. This report reviews hydrogen production and storage codes and standards using reference design specifications from a Minnesota steel plant. Requirements, recommendations, and exclusions for the system were identified. Observed gaps included non-specific salt cavern storage requirements, electrolyzer capacity beyond regulated ranges, and lack of requirements for iron reduction via hydrogen. This report will aide future project design efforts and may provide a basis for safety reviews in new designs for industrial facilities with hydrogen production integration.

08 HYDROGEN↗
DOE OSTI2025

HydroGEN STCH node support: FY25 Q1 quarterly report – LLNL's input

For reducing the cost of H 2 production by enhancing the efficiency and cyclability of water splitting reactions, we aim to understand the relationship between microstructure and surface reaction performance on perovskite oxides. In this quarter, mesoscale simulations were carried with various 3D porous microstructures to characterize the microstructure-dependent H 2 production. During the water splitting process, incoming gas including steam (H 2 O) passes through porous regions, which can induce local pressure variations according to the Bernoulli’s principle. Accordingly, we developed the mesoscale simulation method to characterize the reaction kinetics with inhomogeneous local pressures within porous microstructures.

08 HYDROGEN↗
DOE OSTI2025

Hydrogen-Battery Hybrid Energy System on Repurposed Offshore Platforms for Efficient Clean-Energy Transition

Due to the rising global energy demand and enhanced awareness of the environmental impact of fossil fuels, the Gulf of Mexico, traditionally known for oil extraction, offers a distinct chance to repurpose the existing offshore infrastructure. With the depletion of oil reserves, it is feasible to adapt previously utilized floating platforms for extraction to generate renewable energy, specifically through wind-generated power and hydrogen production. This adaptation seeks to promote a transport system that is more ecologically friendly in the future. Offshore wind turbines serve as the main energy source, with help from battery storage and hydrogen production to enhance the overall system performance, hydrogen creation, fuel, and electricity delivery for sustainable energy production. The system is divided into two distinct cases, each evaluated for cost, performance, and feasibility, with a focus on minimizing both the Levelized Cost of Energy (LCOE) and the Levelized Cost of Hydrogen (LCOH). The first case examines the integration of offshore wind turbines with hydrogen production. Excess electricity generated by wind turbines is directed toward hydrogen production via electrolysis. The hydrogen produced can be used as fuel for vehicles or transported to the shore via pipelines. The second case investigates a technology that combines wind turbines with battery storage. The batteries possess an ability to supply electricity for a continuous duration of 4 hours maximum each day. The main objective is to reduce the LCOE by considering the battery's charging and discharging cycles, together with the uncertain attributes of wind power and battery deterioration. The produced energy can be distributed for onshore applications or utilized for the purpose of offsetting offshore loads such as subsea oil and gas production, transportation, etc. The offshore hydrogen-battery hybrid system is improved via three advanced algorithms, Particle Swarm Optimization (PSO), and Grey Wolf Optimizer (GWO). In Case 1, PSO improves hydrogen production by efficiently managing the electrolyzer’s power consumption, decreasing production costs significantly. Particle Swarm Optimization (PSO) is applied to improve the efficiency of the electrolyzer, reducing production costs and achieving an optimized CAPEX of $240.00 million (from an initial $300.00 million) and OPEX of $9.60 million per year. This system produces 4,720,000 kg of hydrogen annually, with a Levelized Cost of Hydrogen (LCOH) of $6.40/kg and an annual profit of $9.27 million. In Case 2, GWO effectively reduces the overall energy cost by improving the charge-discharge management of batteries, which extends battery life and optimizes their use. The second case focuses on integrating battery storage, optimized using the Grey Wolf Optimizer (GWO), which enhances battery charge-discharge cycles, extending battery life and lowering costs. This system achieves an optimized CAPEX of $204.80 million (from an initial $256.00 million) and OPEX of $9.29 million per year, producing 310883.39 MWh of electricity annually at a Levelized Cost of Energy (LCOE) of $86.13/MWh, with an annual profit of $6.25 million. The implementation of a comprehensive strategy results in a substantial reduction in costs, improved energy efficiency, and a dependable supply of both electric power and hydrogen, emphasizing the benefits of converting offshore oil platforms for clean energy transition. This study explores a clean strategy to enable cost-effective repurposing of offshore O&G platforms. Both cases highlight the economic and technical feasibility of transitioning offshore oil platforms to clean energy systems, demonstrating substantial cost reductions and reliable energy and hydrogen supplies for sustainable energy production.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗