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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Operational Limits of Redox Metal Oxides Performing Thermochemical Water Splitting

Solar thermochemical hydrogen production is an attractive technology that stores intermittent solar energy in the form of chemical bonds. Efficient operation requires the identification of a redox-active metal oxide (MO x ) material that can achieve high conversion of water to hydrogen at minimal energy input. Water splitting occurs by consecutive reduction and reoxidation reactions of MO x . MO x is reduced to MO x-δ and, in the second step, is reoxidized by water recovering the initial MO x and generate H 2 . The material must reduce at temperatures achievable in concentrated solar receiver/reactors, while maintaining a thermodynamic driving force to split water. At equilibrium, extent of reduction depends on temperature and oxygen partial pressure, and in this analysis, a set of thermodynamic properties, namely, enthalpy and entropy of oxygen vacancy formation, is sufficient to represent MO x . Herein, a method to easily classify materials based on these thermodynamic properties under any condition of oxygen partial pressure and temperature is presented. This method is based on fundamental thermodynamic principles and is applicable for any redox material with known thermodynamic properties. Despite the simplicity of the method, it is believed that this analysis will support future research in targeting thermodynamic properties of redox-active metal oxides.

water splitting↗
DOE OSTI2025

Multi-Scale Modeling for Plasma-Enhanced Ammonia Decomposition over Carbides and Nitrides

Ammonia is a carbon-free hydrogen carrier, but its decomposition typically requires high temperatures over costly Ru-based catalysts due to the large barrier for N≡N bond formation. We develop a multiscale framework combining density functional theory, zero-dimensional plasma kinetics, and microkinetic modeling to elucidate how non-thermal plasma (NTP) enables low-temperature NH 3 decomposition over Co-based carbides and nitrides, benchmarked against Ru and Co. Under thermal conditions, all catalysts are limited by N≡N bond formation, with Co 3 C(001) most active owing to its negatively charged surface, strong N* binding, and low activation barriers of N≡N bond formation. Plasma-induced vibrational excitation of NH 3 and its reactive radicals promotes a radical-driven •NH 2 –N* coupling pathway that dominates on Co 3 C(001) and Co 3 N(001), shifting the rate-limiting step to NH 3 (v1) dissociation, increasing turnover frequencies by up to 6 orders of magnitude, and reducing the temperature needed to reach a turnover frequency of 5 s –1 from >680 °C (Ru and Co under thermal condition) to 267 °C (Co 3 C) and 415 °C (Co 3 N). These results identify Co-based carbides and nitrides as promising plasma-active catalysts for energy-efficient hydrogen production from ammonia.

ammonia decomposition↗
DOE OSTI2026

Elucidating hydrogen isotope transport mechanisms in proton-conducting ceramics with trapping effects using TMAP8

Hydrogen isotopes play an central role in many science and engineering applications such as fuel cells, hydrogen production, and fusion energy. For these applications, hydrogen separation and extraction applications are pivotal aspects of hydrogen transports, where proton-conducting ceramics (PCCs) have shown great potential. In this study, we propose a new model for hydrogen isotope transport in PCC materials, BaZr 0.9 Y 0.1 O 2.95 (BZY) in particular, which captures behavior in both dry and wet environments. The model expands previous efforts and considers diffusion, trapping, and surface reactions (i.e., dissociation and recombination). We then validate and calibrate the model using deuterium transport measurements from experiments in both dry and wet environments. This study highlights the key role of trapping, often neglected, on hydrogen isotope transport in BZY and other PCC materials. It also explains how the commonly observed discrepancy between dry and wet behavior can be attributed to more active surface reactions and saturated traps due to the increased hydrogen presence under the wet environment. These results provide insights to optimize PCC manufacturing and usage as a hydrogen separation and extraction technology in various fields, emphasizing that lowering the trapping can reduce hydrogen isotope retention. These modeling and calibration efforts are performed using the tritium migration analysis program, version 8 (TMAP8), an open-source application designed for hydrogen isotope transport.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Hydrogen Dispersion Modeling for Development of Smart Distributed Monitoring

Studying hydrogen dispersion is crucial for ensuring the safe and effective deployment of hydrogen as an energy carrier. This study presents a comprehensive CFD modeling framework for simulating hydrogen dispersion at a real-world hydrogen production, storage, and utilization facility. Utilizing the Hydrogen Research Facility under the Advanced Research on Integrated Energy Systems (ARIES) at the National Renewable Energy Laboratory's (NREL) Flatirons campus, controlled hydrogen releases at 27 kg-H2/hr were simulated. The model incorporated site-specific atmospheric conditions, including hourly wind speeds and temperatures recorded between 8 AM and 8 PM from October to December 2023. To reduce computational demands, a statistical reduction technique was applied to condense the dataset to 100 representative scenarios, validated by statistical tests for wind speeds and power law coefficients. Simulations were conducted using the Reynolds-Averaged Navier-Stokes equations. Results demonstrated that wind speed substantially influences hydrogen dispersion, with low wind conditions forming concentrated clouds and higher wind speeds stretching the plume. Additionally, clustering analysis informed optimal sensor placement at various elevations with up to 10 sensor locations on each elevation. This framework offers a robust approach for understanding hydrogen behavior in ambient conditions and informing detection strategies.

08 HYDROGEN↗
DOE OSTI2023

Solution combustion synthesis of iron-based alumina catalysts for dehydrogenation of fossil fuels

Microwave-assisted thermocatalytic dehydrogenation of fossil fuels has been proposed as a method for hydrogen production with no CO2 emissions. The byproduct is carbon, which has a commercial value. Iron-based alumina nanocomposites are promising catalysts for this process as they both absorb microwave radiation and catalyze the dehydrogenation. In addition, they may have magnetic properties, which could be used for their separation from the carbon byproduct. Solution combustion synthesis (SCS) is an attractive technique for the fabrication of iron-based alumina nanocomposites because it can produce high specific surface area oxides in a facile manner. However, the effects of the heating mode, the fuel, and the iron/aluminum ratio on the combustion synthesis behavior and the product properties have not been studied yet. In the present work, the iron-based alumina nanocomposites were obtained by SCS using a hotplate, a muffle furnace, and a microwave oven. The initial mixtures were aqueous solutions of iron nitrate, aluminum nitrate, and an organic fuel. The concentrations of the two nitrates were varied in proportion to Fe:Al molar ratios of 1:2, 1:1, and 2:1. Two fuels were tested: citric acid and glycine. The combustion was less vigorous when citric acid was used as the fuel, which is explained by the lower exothermicity of the reaction. X-ray diffraction analysis of the products confirmed the formation of complex oxides of Fe and Al, specifically it detected hercynite and magnetite phases. Brunauer-Emmett-Teller surface area analysis has shown that the powders obtained using citric acid have specific surface areas as high as 276 m2/g, significantly higher than those obtained using glycine. Muffle furnace and hotplate heating led to comparable specific surface areas, while microwave heating resulted in significantly lower specific surface areas. The magnetic properties of the products increase with increasing the Fe/Al molar ratio from 1:2 (no response to a magnetic field) to 1:1 (weak response) and 2:1 (strong response).

solution combustion synthesis, nanoscale oxides, f↗
DOE OSTI2024

A Highly Efficient and Affordable Hybrid System for Hydrogen and Electricity Production (Final Project)

The pursuit of clean, secure, and sustainable energy has sparked significant interest in fuel cells for power generation and electrolyzer cells for hydrogen production. Among all types of fuel and electrolyzer cells, solid oxide cells (SOCs) have emerged as promising candidates due to their high efficiency and versatility. However, conventional oxygen-ion conductive SOCs face several challenges related to their performance and durability associated with their high-temperature operation (≥ 800 ºC). This has led to a growing interest in intermediate-temperature (≤ 650 ºC) proton-conducting solid oxide cells (p-SOCs) as potential alternatives. In collaboration between Phillips 66 and Georgia Tech, this project aims to achieve a 1 kW p-SOCs system to demonstrate the commercial viability of efficient SOC systems. This report addresses four primary areas and key challenges we overcame: (1) development of efficient and durable proton-conducting electrolyte (e.g., BaHf 0.1 Ce 0.7 Yb 0.2 O 3-δ ) and electrode/catalyst materials, (2) large area cell fabrication (10 x 10 cm 2 ), (3) scalable stack design and building (250 W and 1 kW), and (4) demonstration of a 1 kW prototype system. Notably, significant challenges faced during the large area cell fabrication process were addressed by achieving cell flatness, improving fabrication yield, and ensuring electrode/electrolyte interfacial adhesion. Stack designs were also developed, focusing on reducing contact resistance and optimizing stack components (e.g., sealants). These efforts resulted in the achievement of high performance and durability with promising outputs of 250 W and 1 kW. Furthermore, the integration of these stacks into a fuel-powered system was explored, with refinements made to heat management, as well as to pressure and heating conditions. The results demonstrated the potential applicability of our p-SOC technology in commercial energy storage and power generation systems. Additionally, the report discusses techno-economic analysis and a market transformation plan, aiming to evaluate and advance the commercial feasibility of this technology.

25 ENERGY STORAGE↗
DOE OSTI2024

NMPC for Mode-Switching Operation of Reversible Solid Oxide Cell Systems

Solid oxide cells (SOCs) are a promising dual-mode technology that generates hydrogen through high-temperature water electrolysis and generates power through a fuel cell reaction that consumes hydrogen. Reversible operation of SOCs requires a transition between these two modes for hydrogen production setpoints as the demand and price of electricity fluctuate. Moreover, a well-functioning control system is important to avoid cell degradation during mode-switching operation. In this work, we apply nonlinear model predictive control (NMPC) to an SOC module and supporting equipment and compare NMPC performance to classical proportional integral (PI) control strategies, while ramping between the modes of hydrogen and power production. While both control methods provide similar performance in many metrics, NMPC significantly reduces cell thermal gradients and curvatures (mixed spatial-temporal partial derivatives) during mode switching. A dynamic process flowsheet of the reversible SOC system was developed in the open-source, equation-based IDAES modeling framework. Our IDAES dynamic simulation results show that NMPC can ramp the SOC system between hydrogen and power production targets within short mode-switching times. Moreover, NMPC can comply with operating limits in the SOC system more effectively than PI, and only NMPC can directly enforce user-specified limits for mixed spatial-temporal partial derivatives of temperature. This allows for management of the trade-off be-tween operating efficiency and cell degradation, which is dependent on these temperature curvatures.

Li, Mingrui↗
DOE OSTI2021

Engineered Thin Diffusion Layers for Anion-Exchange Membrane Electrolyzer Cells with Outstanding Performance

Anion-exchange membrane electrolyzer cells (AEMECs) are one of the most promising technologies for carbon-neutral hydrogen production. Over the past few years, the performance and durability of AEMECs have substantially improved. Herein, we report an engineered liquid/gas diffusion layer (LGDL) with tunable pore morphologies that enables the high performance of AEMECs. The comparison with a commercial titanium foam in the electrolyzer indicated that the engineered LGDL with thin-flat and straight-pore structures significantly improved the interfacial contacts, mass transport, and activation of more reaction sites, leading to outstanding performance. We obtained a current density of 2.0 A/cm 2 at 1.80 V with an efficiency of up to 81.9% at 60 °C under 0.1 M NaOH-fed conditions. The as-achieved high performance in this study provides insight to design advanced LGDLs for the production of low-cost and high-efficiency AEMECs.

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

ARIES/Flatirons Facility - Hydrogen System Capability Buildout

Under the "Advanced Research on Integrated Energy Systems" (ARIES) initiative, hydrogen system capabilities including a MW-scale electrolyzer, storage system, and MW-scale fuel cell generator will be designed and commissioned at NREL's Flatirons Campus. This hydrogen infrastructure will support H2@Scale goals by enabling integrated systems R&D to study the science of scaling for hydrogen energy systems.The system is designed with flexibility to provide a testbed to demonstrate systems integration, grid services, energy storage, direct renewable hydrogen production, and innovative end use applications (e.g. HD transportation, natural gas blending, etc.).

Advanced Research on Integrated Energy Systems↗
DOE OSTI2024

An Emerging Trend in the Synthesis of Iron Titanate Photocatalyst Toward Water Splitting

Hydrogen gas is a prominent focus in pursuing renewable and clean alternative energy sources. The quest for maximizing hydrogen production yield involves the exploration of an ideal photocatalyst and the development of a simple, cost-effective technique for its generation. Iron titanate has garnered attention in this context due to its photocatalytic properties, affordability, and non-toxic nature. Over the years, different synthesis routes, different morphologies, and some modifications of iron titanate have been carried out to improve its photocatalytic performance by enhancing light absorption in the visible region, boosting charge carrier transfer, and decreasing recombination of electrons and holes. The use of iron titanate photocatalyst for hydrogen evolution reaction has seen an upward trend in recent times, and based on available findings, more can be done to improve the performance. This review paper provides a comprehensive overview of the fundamental principles of photocatalysis for hydrogen generation, encompassing the synthesis, morphology, and application of iron titanate-based photocatalysts. The discussion delves into the limitations of current methodologies and present and future perspectives for advancing iron titanate photocatalysts. By addressing these limitations and contemplating future directions, the aim is to enhance the properties of materials fabricated for photocatalytic water splitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

PEC Performance Measures from Literature Reports

This dataset is a capture of PEC experimental performance metrics data aggregated from publications and included here in the measurement and format provided by the authors. The measurements captured are based on rate of hydrogen production by PEC devices under illumination. Original creator of this dataset: Wen-Hui (Sophia) Cheng (National Cheng Kung University) Contributors to this dataset: Joel Ager (LBNL), H. Nishiyama et al. (Meiji University), I. Holmes-Gentle (EPFL), Yanfa Yan (University of Toledo), Aditya Mohite (Rice University), Zetian Mi (University of Michigan).

08 HYDROGEN↗
DOE OSTI2026

Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion (Final Scientific/Technical Report)

This report summarizes the technical accomplishments of the four-year research project “Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion” (Award No. DE-FE0032092), conducted at Howard University and the University of Houston (subawardee) from September 2021 to August 2025. The project successfully achieved all four major objectives: 1. 3D Structural Characterization – Developed 3D optical imaging and mechanical sectioning methods to characterize catalyst distribution and support morphology in nickel foam substrates. Successfully reconstructed 3D geometries and imported them into COMSOL Multiphysics for electromagnetic simulations. 2. EM Hotspot Simulation – Created all-frequency stable electromagnetic formulations and 3D nodal discontinuous Galerkin (NDG) methods for coupled electromagnetic-thermal-fluid problems in multiscale catalytic media. Demonstrated stable solutions from DC to microwave frequencies. 3. Multiphysics Coupling – Developed multiscale simulation methods coupling FEM electromagnetic solvers with thermal transport equations. Reactive molecular dynamics (ReaxFF MD) simulations were performed to investigate catalytic reaction mechanisms at the atomistic level. Demonstrated electromagnetic-thermal co-simulation capabilities for porous catalyst structures. 4. System Optimization – Designed and optimized EM-assisted catalytic systems using nickel foam and carbon foam structures, demonstrating significant temperature increases due to microwave heating. Observed and characterized plasma generation in carbon fiber catalysts. Investigated multiple reaction chamber geometries for improved microwave energy deposition. The project produced significant scientific contributions including 15+ peer-reviewed publications, trained multiple Ph.D. students and undergraduate researchers, and advanced the understanding of microwave-assisted hydrogen production from fossil fuels.

08 HYDROGEN↗
DOE OSTI2021

A comprehensive modeling method for proton exchange membrane electrolyzer development

Hydrogen attracts significant interests as an effective energy carrier that can be derived from renewable sources. Hydrogen production using a proton-exchange membrane (PEM) electrolyzer can efficiently convert renewable power via water splitting in wide scales—from large, centralized generation to on-site production. Mathematical models with multiple scales and fidelities facilitate the continuing improvements of PEM electrolyzer development to improve performance, cost, and reliability. The model scopes and methods are presented in this paper, which also introduces a comprehensive PEM electrolysis modeling tool based on computational fluid dynamics (CFD) software, ANSYS/Fluent. The modeling tool incorporates electrochemical model of a PEM electrolysis cell to simulate the performance of coupled thermal-fluid, species transport, and electrochemical processes in a product-scale cell or stack by leveraging the powerful meshing generation and CFD solver of ANSYS/Fluent. The thermal-fluid modeling includes liquid water/gas two-phase flow and simulates a PEM electrolysis cell by using Fluent user-defined functions as add-on modules accounting for PEM-specific species transport and electrochemical processes. The modeling outcomes expediate PEM electrolyzer scaling up from basic material development and laboratory testing.

08 HYDROGEN↗
DOE OSTI2022

Modeling Framework to Analyze Performance and Structural Reliability of Solid Oxide Electrolysis Cells

Solid oxide electrolysis cells (SOEC) have been receiving significant attention recently because of their high energy efficiency and fast hydrogen production. In this study a multi-physics model to simulate the SOEC performance and structural reliability of a state-of-the-art planar SOEC design was developed. The electrochemical reactions, fluid dynamics, species transport, electron transfer, and heat transfer were modeled in the commercial computational fluid dynamics (CFD) software STAR-CCM+. The thermomechanical analysis and the associated structural reliability evaluations were conducted using the commercial finite element analysis software ANSYS. The electrochemistry model was validated by using the experimentally obtained current-voltage (I-V) characteristics of the electrode-supported SOECs. The reliability analysis using a risk-of-rupture approach showed low failure probabilities under standard operating conditions considered in this study. For cells operated at voltages well above a thermoneutral voltage, the reliability evaluations indicated a potential risk of cell failure, but the damage was concentrated locally in specific areas of the cell which typically do not lead to total loss of cell function. The presented approach provides insights for evaluating representative cell and stack performances and structural reliability without intensive testing and for developing optimally performing and structurally reliable SOECs for efficient hydrogen generation.

25 ENERGY STORAGE↗
DOE OSTI2026

NREL's 1MW Water Electrolysis Stack Performance Validation to Pilot-Scale Renewable Natural Gas Production [Slides]

NREL has designed, built, and operates a 1MW water electrolyzer balance-of-plant to support industrial partners and the U.S. Department of Energy in developing next-generation PEM stacks to reduce the cost of hydrogen production. With that hydrogen, we are developing, innovating and de-risking a biomethanation process capable of megawatt-scale deployment that upgrades biogas waste streams to produce pipeline quality renewable natural gas (RNG). Biomethanation is a two-step process using a methanogenic microorganism to convert renewable hydrogen (H 2 ) and waste carbon dioxide (CO 2 ) to renewable methane (CH 4 ) - the primary component in natural gas. Using biogenic CO 2 from biogas sources like dairies, wastewater treatment plants, and landfills allows production of this drop-in direct replacement fuel. Research projects and future R&D topics are also discussed during the presentation.

08 HYDROGEN↗