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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Visualization and Quantification of Wind Induced Variability in Hydrogen Clouds Following Releases of Liquid Hydrogen: Preprint

Well characterized experimental data for consequence model validation is important in progressing the use of liquid hydrogen as an energy carrier. In 2019, the Health and Safety Executive (HSE) undertook a series of liquid hydrogen dispersion and combustion experiments as a part of the Pre-normative Research into the Safe Use of Liquid Hydrogen (PRESLHY) project. In partnership between the National Renewable Energy Laboratory (NREL) and HSE, time and spatially varying hydrogen concentration measurements were made in 25 dispersion experiments and 23 congested ignition experiments associated with PRESLHY WP3 and WP5, respectively. These measurements were undertaken using the hydrogen wide area monitoring system developed by NREL. During the 23 congested ignition experiments, high variability was observed in the measured explosion severity during experiments with similar initial conditions. This led to the conclusion that wind, including localized gusts, had a large influence on the dispersion of the hydrogen, and therefore the quantity of hydrogen that was present in the congested region of the explosions. Using the hydrogen concentration measurements taken immediately prior to ignition, the hydrogen clouds were visualized in an attempt to rationalize the variability in overpressure between the tests. Gaussian process regression was applied to quantify the variability of the measured hydrogen concentrations. This analysis could also be used to guide modifications in experimental designs for future research on hydrogen combustion behavior.

HSR&D↗
DOE OSTI2020

Imaging the Phase Evolution of the Li-N-H Hydrogen Storage System

Complex metal hydrides provide high-density hydrogen storage, which is essential for vehicular applications. However, the utility of these materials has been limited by thermodynamic and kinetic barriers present during the dehydrogenation and rehydrogenation processes as new phases form inside parent phases. Better understanding of the mixed-phase mesostructures and their interfaces may assist in improving cyclability. In this work, the evolution of the phases during hydrogenation of lithium nitride and dehydrogenation of lithium amide with lithium hydride are probed with scanning-transmission X-ray microscopy at the nitrogen K edge. With this technique, intriguing core-shell structures were observed in particles of both partially hydrogenated Li 3 N and partially dehydrogenated LiNH 2 + 2 LiH. The potential contributions of both internal hydrogen mobility and interfacial energies on the generation of these structures are discussed.

08 HYDROGEN↗
DOE OSTI2024

Technological evolution of large-scale blue hydrogen production toward the U.S. Hydrogen Energy Earthshot

Hydrogen potentially has a crucial role in the U.S. transition to a net-zero emissions economy. Learning from large-scale hydrogen projects will boost technological evolution and innovation toward the U.S. Hydrogen Energy Earthshot. We apply experience curves to estimate the evolving costs of blue hydrogen production and to further examine the economic effect on technological evolution of the Inflation Reduction Act’s tax credits for carbon sequestration and clean hydrogen. Learning-by-doing alone can decrease the production cost of blue hydrogen. Without tax incentives, however, it is hard for blue hydrogen production to reach the cost target of $\$1$/kg H 2 . Here we show that the breakeven cumulative production capacity required for gas-based blue hydrogen to reach the $\$1$/kg H 2 target highly depends on tax credit, natural gas price, inflation rate, and learning rates. We make recommendations for hydrogen hub development and for accelerating technological progress toward the Hydrogen Energy Earthshot.

08 HYDROGEN↗
DOE OSTI2025

Simultaneous exposure to neutron radiation and hydrogen environment: Effect on hydrogen retention

Here, this study demonstrates a novel methodology that simultaneously exposes materials to both neutron irradiation and a hydrogen environment, enabling study on in pile interaction between radiation-induced defects and hydrogen in tungsten. The hydrogen environment was established by releasing hydrogen from vanadium hydride within an irradiation capsule. The hydrogen pressure during irradiation was estimated as 14.2 Torr. Post-irradiation thermal desorption spectroscopy analysis showed increased hydrogen retention in irradiated tungsten compared to unirradiated samples. Two dominant desorption peaks at ∼470 °C and ∼700 °C were observed in irradiated and unirradiated tungsten samples, suggesting similar trapping mechanisms between the two samples. However, an additional desorption peak at ∼800 °C in irradiated tungsten from the hydride capsule suggests an interplay between irradiation induced defects and hydrogen exposure, leading to the formation of additional hydrogen trapping sites. These findings provide critical insights into hydrogen retention in tungsten under fusion-relevant conditions and stimulate future studies to investigate the synergistic effects of neutron irradiation and hydrogen exposure.

08 HYDROGEN↗
DOE OSTI2022

Research and development of hydrogen carrier based solutions for hydrogen compression and storage

Industrial and public interest in hydrogen technologies has risen strongly recently, as hydrogen is the ideal means for medium to long term energy storage, transport and usage in combination with renewable and green energy supply. In a future energy system, the production, storage and usage of green hydrogen is a key technology. Hydrogen is and will in future be even more used for industrial production processes as a reduction agent or for the production of synthetic hydrocarbons, especially in the chemical industry and in refineries. Under certain conditions material based systems for hydrogen storage and compression offer advantages over the classical systems based on gaseous or liquid hydrogen. This includes in particular lower maintenance costs, higher reliability and safety. Hydrogen storage is possible at pressures and temperatures much closer to ambient conditions. Hydrogen compression is possible without any moving parts and only by using waste heat. In this paper, we summarize the newest developments of hydrogen carriers for storage and compression and in addition, give an overview of the different research activities in this field.

08 HYDROGEN↗
DOE OSTI2024

Solution-Phase Synthesis of Platinum-Decorated Hydrogen Tungsten Bronzes for Hydrogen Atom Transfer from Oxides to Molecules

Hydrogen bronzes can be used as hydrogen donors for the broad class of reactions involving proton-coupled electron transfer (PCET). Here, in this work, we describe a method to prepare platinum-decorated hydrogen tungsten bronzes, Pt@H x WO 3 · n H 2 O with n = 0, 1, and 2, by reacting the pristine oxides at modest temperatures with a mild reducing agent, H 3 PO 2 , and H 2 PtCl 6 in an aqueous solution. We explored the tunability and kinetics of this reaction and compared it with that of archetypal gas–solid hydrogen spillover. We demonstrate that the identity of the noble metal affects the extent of bronze reduction. This suggests that the mechanism proceeds via the adsorption of a hydrogen-atom species on the noble metal. Finally, we explored the ability of the Pt-decorated hydrogen tungsten bronzes to hydrogenate a model H + /e – acceptor, 2,2,6,6-tetramethyl-1-piperidinyloxyl (TEMPO). The bronze phases return to their fully oxidized states along with the subsequent reduction of TEMPO to TEMPOH. Overall, this work demonstrates a solution-phase method to obtain hydrogen bronzes, which can then be used to perform hydrogen transfer reactions, providing a pathway for the use of extended transition metal oxides as stoichiometric reagents for broad classes of hydrogenation reactions.

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

Numerical modeling of hydrogen mixing in a direct-injection engine fueled with gaseous hydrogen

Hydrogen is considered as one of the most promising options to achieve effective decarbonization of the energy and transportation sectors. As such, it has recently been receiving increasing attention because of its promising potential as an energy carrier for advanced energy and propulsion systems. With a focus on internal combustion engines, direct injection (DI) of gaseous hydrogen during the compression stroke offers great potential for high engine efficiency and specific power while reducing the risk of backfiring and pre-ignition issues. Therefore, many experimental and numerical efforts have recently been dedicated to understanding the physical and chemical behaviors of hydrogen in engine during mixing and combustion. This study focuses on computational fluid dynamics (CFD) modeling of the hydrogen DI process in a hydrogen optical research engine. Under the conditions studied, gaseous hydrogen is injected into the combustion chamber via a centrally located single-hole injector at a pressure of 100 bar. Two configurations, namely low-and high-tumble, are investigated to understand the impact of different in-cylinder flow patterns on the fuel-air mixture preparation. Simulations are carried out using the commercial CFD software CONVERGE. Here, the in-cylinder turbulence is modeled with an unsteady Reynolds-averaged Navier-Stokes (URANS) formulation closed by the renormalization group (RNG) k-ε model. Several numerical methods and model constants, including but not limited to turbulent Schmidt number, are evaluated. The numerical results are systematically compared against experimental measurements of velocity and hydrogen concentration fields on the vertical center plane to assess the performance of the CFD model, unveil the physics of hydrogen mixing, and establish best practices for modeling hydrogen DI under relatively high injection pressure conditions.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Hydrogen-assisted fracture resistance of pipeline welds in gaseous hydrogen

Fracture resistance of pipeline welds from a range of strength grades and welding techniques was measured in air and 21 MPa hydrogen gas, including electric resistance weld of X52, friction stir weld of X100 and gas metal arc welds (GMAW) of X52, X65 and X100. Welds exhibited a decrease in fracture resistance in hydrogen compared to complementary tests in air. A general trend was observed that fracture resistance in 21 MPa hydrogen gas decreased with increasing yield strength. To accommodate material constraints, two different fracture coupon geometries were used in this study, which were shown to yield similar fracture resistance values in air and 21 MPa hydrogen gas; values using different coupons resulted in less than 15% difference. In addition, fracture coupons were removed from controlled locations in select welds to examine the potential influence of orientation and residual stress. The two orientations examined in the X100 GMAW exhibited negligible differences in fracture resistance in air and, similarly, negligible differences in hydrogen. Residual stress exhibited a modest influence on fracture resistance; however, a consistent trend was not observed between tests in air and hydrogen, suggesting further studies are necessary to better understand the influence of residual stress. A comparison of welds and base metals tested in hydrogen gas showed similar susceptibility to hydrogen-assisted fracture. The overall dominant factor in determining the susceptibility to fracture resistance in hydrogen is the yield strength.

08 HYDROGEN↗
DOE OSTI2021

The influence of LiH and TiH 2 on hydrogen storage in MgB 2 I: Promotion of bulk hydrogenation at reduced temperature

Mg(BH 4 ) 2 is an attractive hydrogen storage material, owing to its high gravimetric capacity of 14.9 wt %. However, the dehydrogenated material MgB 2 is very difficult to rehydrogenate, requiring excessive pressures and temperatures. Here we report the influence of LiH and TiH 2 on hydrogen storage reactions involving Bulk MgB 2 using XRD, XAS, FTIR and NMR. In ball-milled mixtures of LiH/MgB 2 , the LiH loses crystallinity but remains undissociated, forming a weakly bound complex with MgB 2 . The weak interactions produce minor variations in the local electronic structure at B and Mg, but do not markedly affect the underlying MgB 2 hexagonal crystal structure. No evidence is found for a mixed-metal boride Mg 1-x Li x B 2 in the as-prepared LiH/MgB 2 materials. The presence of LiH dramatically improves the hydrogenation of MgB 2 at 700 bar, forming borohydride 100 °C below the minimum hydrogenation temperature of pure MgB 2 and without the formation of undesirable intermediates such as [B 3 H 8 ] - , [B 10 H 10 ] 2- or [B 12 H 12 ] 2- . Evidence is reported for a mixed-metal borohydride of the type Mg (3-x)/2 Li x (BH 4 ) 3 produced by the hydrogenation. Subsequent desorption is also improved compared to pure Mg(BH 4 ) 2 and LiBH 4 , showing single-step hydrogen release up to ~8 wt% by 380 °C, whereas Mg(BH 4 ) 2 and LiBH 4 still retain significant amounts of hydrogen at this temperature. The material produced by desorption contains both MgB 2 and Mg metal, revealing the original LiH/MgB 2 system is not fully reversible. In contrast to LiH, TiH 2 is essentially inert when ball-milled with MgB 2 , and high-pressure hydrogenation leaves only unreacted TiH 2 and MgB 2 . Thus, added TiH 2 provides no benefit to MgB 2 hydrogenation.

08 HYDROGEN↗
DOE OSTI2021

A refined design concept for sulfur-tolerant Pd catalyst supported on zeolite by shape-selective exclusion and hydrogen spillover for hydrogenation of aromatics

Sulfur poisoning of noble metal catalysts has been a major challenge for decades. This work demonstrates the superior sulfur tolerance of a hybrid zeolite-supported Pd catalyst for hydrogenation of tetralin containing benzothiophene. The hybrid catalyst consists of Pd supported on a large-pore acidic zeolite Y (Pd/HY) and a small-pore zeolite A without (Pd/HA) or with surface metal passivation by chemical vapor deposition of SiO 2 (SiO 2 -Pd/HA) and with potassium ion exchange (SiO 2 -Pd/KA). Pd/HY is very active for tetralin hydrogenation but quickly deactivates after exposure to benzothiophene at high concentration of 100 ppm sulfur. The SiO 2 -coated Pd/HA shows no activity for tetralin hydrogenation, but continues to activate H 2 and serve as a source of hydrogen spillover from Pd/HA since these metal sites are protected from thiophenic sulfur due to size-selective exclusion. Adding K ion-exchanged and SiO 2 -coated catalyst SiO 2 -Pd/KA to Pd/HY is even more effective for enhancing sulfur tolerance, both for tetralin hydrogenation and for isomerization of cis-decalin to trans-decalin in the presence of benzothiophene. The turnover frequencies (TOF) of all the catalysts are similar at the exposed sulfur/Pd atomic ratio of around 0.5. With further increase in sulfur/Pd ratio, rapid decline in TOF was observed on Pd/HY, but SiO 2 -Pd/KA + Pd/HY hybrid catalyst shows a significantly higher TOF than that over Pd/HY, even though SiO 2 -Pd/KA or SiO 2 -Pd/HA alone shows no TOF for tetralin hydrogenation. Even after high-dose poisoning at 400 ppm sulfur, the SiO 2 -Pd/KA + Pd/HY hybrid recovered activity more quickly than SiO 2 -Pd/HA + Pd/HY, while the latter in turn is much better than Pd/HY alone. These results point to the higher activity for hydrogen spillover from SiO 2 -Pd/KA where Pd metal sites are protected from not only thiophenic sulfur but also inorganic sulfur H 2 S by shape-selective exclusion. The present work further establishes the validity of shape-selective exclusion and hydrogen spillover in the design concept proposed for a sulfur-tolerant bimodal acidic zeolite-supported metal catalyst for hydrogenation of naphthalene [C.S. Song, Chemtech, 29 (1999) 26–30], and refines the design concept further for limiting the size of small pore in hybrid catalysts to~3 Å for restricting access of H 2 S but allowing entrance of H 2 . Further, this refined design concept is applicable to other supported monometallic and bimetallic catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hydrogen Life-Cycle Analysis in Support of Clean Hydrogen Production

Hydrogen is a basic molecule which is commonly used in the production of chemicals or as an energy carrier or a fuel. Its zero-carbon content means that it does not produce carbon dioxide upon its use. However, depending on the energy source and technology for hydrogen production and delivery, there can be greenhouse gas (GHG) emissions associated with the hydrogen for various end use applications. To provide the largest reduction in GHG emissions, hydrogen produced from clean energy sources should be used. As concerns regarding climate change grows, there is an increasing focus on economic production of clean hydrogen to displace less climate neutral sources of hydrogen. However, there are many different methods of hydrogen production with unique processes that result in different levels of life cycle GHG emissions of hydrogen production and its end use applications. Therefore, a comprehensive life cycle accounting methodology that takes all these factors into account is required. he GREET ® (Greenhouse gases, Regulated Emissions, and Energy use in Technologies) model was first developed in 1995 by Argonne National Laboratory with the support from the various offices of the U.S. Department of Energy (DOE). GREET provides in-depth Life Cycle Analysis (LCA) simulations for a variety of products and is available as an Excel spreadsheet (GREET Excel), or as an application (GREET .Net). Both versions are available for public download at no cost. This report accompanies GREET 2022 release to describe the major updates and expansions to the hydrogen technology pathways, and to provide data sources and sample carbon intensity results for each of the pathways.

08 HYDROGEN↗
DOE OSTI2023

Mechanistic insights to drive catalytic hydrogenation of formamide intermediates to methanol via deaminative hydrogenation

Amine-promoted hydrogenation of CO 2 to methanol typically proceeds via a formamide intermediate when amines are used as additives or if the hydrogenation is performed in carbon capture solvents. The catalysts used for the hydrogenation of the formamide intermediate dictate the selectivity of the products formed: 1) Deoxygenative hydrogenation (C–O bond cleavage) resulting in N-methylation of amine and deactivation of the solvent, 2) Deaminative hydrogenation (C–N bond cleavage) resulting in formation of methanol and regeneration of the solvent. To date, catalytic reductions of CO 2 with amine promoters suffer from poor selectively for methanol which we attribute to the limiting formamide intermediate, though to date, the conditions that favor C–N cleavage have yet to be fully understood. To better understand the reactivity of the formamide intermediates, a range of heterogenous catalysts were used to study the hydrogenation of formamide. Well-known gas phase CO 2 hydrogenation catalysts catalyze the hydrogenation of formamide to N-methyl product via C–O bond cleavage. However, the selectivity can be readily shifted to selective C–N bond cleavage by addition of an additive with sufficient basicity for both homogenous and heterogeneous catalytic systems. The base additive shifts the selectivity by deprotonating a hemiaminal intermediate formed in situ during the formamide hydrogenation. This prevents dehydration process leading to N-methylated product, which is a key capture solvent deactivation pathway that hinders amine use in carbon capture, utilization, and storage (CCUS). The findings from this study provide a roadmap on how to improve the selectivity of known heterogenous catalysts, enabling catalytic reduction of captured CO 2 to methanol.

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

HydroGEN Consortium: Advancements in Renewable 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 solar thermochemical (STCH) water splitting. This presentation will provide an overview of the HydroGEN EMN and technical highlights of a few lab-led and FOA-awarded 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.

clean hydrogen↗
DOE OSTI2023

Understanding hydrogen pressure control of furfural hydrogenation selectivity on a Pd(1 1 1) model catalyst

We investigate the postulate that hydrogen pressure influences the furfural hydrogenation selectivity on palladium to form decarbonylation products at low hydrogen pressures, but 2-methyl furan at higher pressures. This change is caused by co-adsorbed hydrogen changing the orientation of adsorbed furfural; low hydrogen coverages favor flat-lying furfural, higher coverages form tilted species. This was tested for hydrogenation of furfural on a Pd(1 1 1) single crystal. The product distribution agreed with the postulate, with 100% selectivity to furan and tetrahydrofuran for low hydrogen pressures, with 2-methyl furan increasing with hydrogen pressure. The origin of the effect is explored using reflection–absorption infrared spectroscopy. This showed that co-adsorbed hydrogen influenced the orientation in a way predicted by theory. It was also found that other co-adsorbates displayed similar effects implying that a range of molecules in the reaction mixture could have significant effects on the furfural selectivity.

09 BIOMASS FUELS↗
DOE OSTI2020

LixNiO/Ni Heterostructure with Strong Basic Lattice Oxygen Enables Electrocatalytic Hydrogen Evolution with Pt-like Activity

The low-cost hydrogen production from water electrolysis is crucial for practical deployment of sustainable hydrogen economy, but is often constrained by the lack of active and robust electrocatalysts from Earth-abundant materials. We describe here an unconventional heterostructure composed of strongly coupled Ni-deficient LixNiO nanoclusters and polycrystalline Ni nanocrystals, and its exceptional activities toward hydrogen evolution reaction (HER) in aqueous electrolytes. The presence of unique lattice oxygen species with strong Brønsted basicity is a significant feature, which spontaneously split water molecules and effectively accelerate the sluggish Volmer H-OH dissociation step in neutral and alkaline HER. In combination with the unpreceded level of intimate LixNiO and Ni interfacial junctions that produces abundant “hotspots” for promoted hydride coupling, the catalyst exhibited kinetic activities almost identical as Pt/C and decent long term stability in universal pH.

Lu, Ke↗
DOE OSTI2021

Phases of the hydrogen isotopes under pressure: metallic hydrogen

Hydrogen is the simplest molecule in nature. One of the key problems and challenges in condensed matter physics is to understand the phases, properties, and structure of hydrogen as a function of pressure and temperature. Over 80 years ago Wigner and Huntington predicted that if solid molecular hydrogen was sufficiently compressed, it would transform to an atomic metal. Later, a second pathway emerged; it was predicted that if heated to high temperatures under pressure it would transform to liquid atomic hydrogen; this form of metallic hydrogen makes up ~90% of the planet Jupiter. The prediction of high temperature superconductivity of solid atomic metallic hydrogen stimulated the experimental community to produce this material . For decades hydrogen defied the experimental efforts to transform it. Using diamond anvil cells, metallic hydrogen has recently been produced at a pressure of ~5 million atmospheres, significantly greater than the pressure at the center of the earth. Liquid atomic metallic hydrogen has been produced at temperatures of a few thousand degrees Kelvin in diamond anvil cells, as well as in dynamic experiments. We review the seemingly simple, but actually complex properties of this quantum solid and metal and the decades of development and progress to achieve this important fundamental result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗