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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-temperature carbon dioxide capture in a porous material with terminal zinc hydride sites

Carbon capture can mitigate point-source carbon dioxide (CO 2 ) emissions, but hurdles remain that impede the widespread adoption of amine-based technologies. Capturing CO 2 at temperatures closer to those of many industrial exhaust streams (>200°C) is of interest, although metal oxide absorbents that operate at these temperatures typically exhibit sluggish CO 2 absorption kinetics and instability to cycling. Here, in this study, we report a porous metal–organic framework featuring terminal zinc hydride sites that reversibly bind CO 2 at temperatures above 200°C—conditions that are unprecedented for intrinsically porous materials. Gas adsorption, structural, spectroscopic, and computational analyses elucidate the rapid, reversible nature of this transformation. Extended cycling and breakthrough analyses reveal that the material is capable of deep carbon capture at low CO 2 concentrations and high temperatures relevant to postcombustion capture.

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

The status and prospects of materials for carbon capture technologies

In order to combat climate change, carbon dioxide (CO 2 ) emissions from industry, transportation, buildings, and other sources need to be captured and long-term stored. Decarbonization of these sources requires special types of materials that have high affinities for CO 2 . Potassium hydroxide is a benchmark aqueous sorbent that reacts with CO 2 to convert it into K 2 CO 3 and subsequently precipitated as CaCO 3 . Another class of carbon capture materials is solid sorbents that are usually functionalized with amines or have natural affinities for CO 2 . The next wave of materials for carbon capture under investigation includes activated carbon, metal–organic frameworks, zeolites, carbon nanotubes, and ionic liquids. In this issue of MRS Bulletin, some of these materials are highlighted, including solvents and sorbents, membranes, ionic liquids, and hydrides. Other materials that can capture CO2 from low concentrations of gas streams, such as air (direct air capture) are also discussed. Also covered in this issue are machine learning-based computer algorithms developed with the goal to speed up the progress of carbon capture materials development, and to design advanced materials with high CO 2 capacity, improved capture and release kinetics, and improved cyclic durability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterization of the microstructure of yttrium hydride under proton irradiation

High moderation per unit volume solid moderator materials like yttrium hydride (YH x ) are necessary for compact nuclear microreactors. However, the phase stability and hydrogen transport processes of YH x under high-temperature irradiation are largely unknown. Proton irradiation was conducted on YH x at 300 °C and 580 °C to 0.2 dpa using 1 MeV or 2 MeV protons in a high-vacuum environment. The hydrogen concentration was determined before and after irradiation using elastic recoil detection analysis, and microstructural evolution was examined via post-irradiation scanning transmission electron microscopy and Raman spectroscopy. Dislocation loops and cavities were observed in all conditions; their distribution was correlated with the bombarding proton energy and ion irradiation temperature. This work revealed that hydrogen retention is proportional to the formation of traps for hydrogen gas atoms and identified pathways for hydrogen release. The relative contributions of bulk or fast diffusion paths, such as grain boundaries, delamination boundaries, and stacking faults are discussed; the primary mechanisms of hydrogen loss are likely based on diffusion, ruling out artefacts of the experimental design. In conclusion, the study suggests proton irradiation may be a strong surrogate to study hydrogen transport in hydride moderator materials under irradiation.

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

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of tens of thousands of candidate equimolar high entropy alloys (HEAs). Critically, we show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy (e.g. a mean absolute error in desorption enthalpy prediction of ~5 kJ mol H 2 –1 ) and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials, i.e., where two or more competing objective properties can't be simultaneously improved by another material. This provides rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Various targets were selected from the predicted Pareto front (with saturation capacities approaching two hydrogen per metal and desorption enthalpy less than 60 kJ mol H 2 –1 ) and were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Finally, additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neutronics Analysis of Shielding Material Alternative to Tungsten Carbide in the FESS-FNSF Facility

Neutron transport calculations have been performed on advanced shielding materials. Metal hydrides and borohydrides were evaluated to find an alternative to tungsten carbide (WC), which is used in the in-vessel components. The study was conducted using a 22.5° sector and a detailed 360° geometry of the Fusion Energy System Studies-Fusion Nuclear Science Facility (FESS-FNSF) using OpenMC and FENDL-3.2b nuclear data library. Here, the neutronics analysis in this article was concentrated on calculating total nuclear (neutron and photon) heating at the magnet and the radiation damage of the inboard vacuum vessel (IBVV). For example, yttrium hydride (YH 2 ) and vanadium hydride (VH 2 ) showed lower radiation damage values compared to WC and other metals. Whereas alternative shielding materials did not show a significant change in the magnet nuclear heating.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis of Mg2IrH5: A potential pathway to high-Tc hydride superconductivity at ambient pressure

Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-Tc phases only exist at extremely high pressures, and achieving high transition temperatures at ambient pressure remains a major challenge. Recent predictions of the complex hydride Mg2IrH6 may help overcome this challenge with calculations of high-Tc superconductivity (65K

High-temperature superconductors↗
DOE OSTI2024

Interfacial charge transfer driven by surface termination-controlled Ti 2 C MXene for enhanced hydrogen storage in magnesium

Two-dimensional transition metal carbides and nitrides (MXenes) with layered structure and high conductivity have been effectively utilized in various energy materials, including as a catalytic support of MgH 2 for hydrogen storage. However, the terminal groups formed on the surface during the etching step tend to deactivate reactive Mg metal and add dead mass, thereby deteriorating the catalytic role of MXene in hydrogen sorption of Mg. For this work, we exploited a molten-salt derived MXene with easily modifiable –Cl terminations, compared to conventional –O, –OH and –F groups, and synthesized a composite of Mg and delaminated Ti 2 CCl x MXene to improve the hydrogen storage performance of Mg through charge transfer. This strategy enables the formation of an intimate interface between Mg and MXene, facilitating charge transfer and thereby boosting the catalytic effect. The resulting composite demonstrates significantly enhanced hydrogen sorption kinetics by modulating Mg–H bond strength. This novel approach of modifying surface terminations leverages the unique properties of MXene as a superior support for active materials, offering broader applications in energy materials.

2D material↗
DOE OSTI2021

On the Structural Transformation of Ni/BaH 2 During a N 2 -H 2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

The demand for decarbonizing the ammonia industry by using renewable energy has invoked increasing research interests into catalyst development for effective N 2 reduction under mild conditions. Hydride-based materials are among some of the emerging catalysts for ammonia synthesis at ambient pressure and low temperatures (< 673 K). A recent chemical looping process based on Ni/BaH 2 showed the most promise as it can realize ammonia production at a temperature as low as 373 K and under ambient pressure. However, the chemical transformation of the hydride catalyst at the molecular level remains unclear in this process. Here, we report detailed in situ neutron spectroscopy and diffraction investigations along with first-principles simulations on the structural transformation of Ni/BaH 2 during the nitridation and hydrogenation steps in the chemical looping process for ammonia synthesis. It was shown that a ball-milling process of the starting Ni/BaH 2 could significantly decrease the size of BaH 2 and increase the density of defects, thus potentially enhancing the reactivity of the hydride. The evolution from BaH 2 to barium imide (BaNH) was evidenced in the inelastic neutron scattering (INS) and neutron diffraction results during the N 2 reaction step. During the hydrogenation study, in addition to the recovery of BaH 2 , a possible intermediate species, N-deficient barium imide, was also detected. In comparing the N 2 and H 2 reaction steps, the neutron results indicate that the hydrogenation step appears more difficult than the nitridation step, confirming the facile N 2 fixation property of Ni/BaH 2 catalyst in ammonia synthesis.

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

Comparison of Nuclear Thermal Propulsion Reactor Cores Using Different Fuel Forms, Neutron Spectra, and Uranium Enrichments

A comparison of 300 MWt HEU and HALEU NTP cores using different fuel forms is presented to demonstrate trends and potentially inform fuel development. Compared to HEU, HALEU cores require additional in-core moderation. Beryllium was chosen as the reference in-core moderator material; metal hydrides may also be considered. Typical NTP fuel forms such as carbide and carbonitride solid solutions, carbide-graphite composites, CERMETs and CERCERs were considered together with less typical fuel forms such as UC and U metal. Be-moderated HALEU cores are heavier than HEU cores (1.9-2.7 and 0.9-2.0 metric tons, respectively). Furthermore, HALEU loading is very sensitive to the amount of in-core moderation which translates into tight fabrication tolerances. HALEU cores requires more reactivity control mechanisms than HEU cores to compensate for temperature feed-back. Using enrichments only slightly above HALEU (e.g., 25%) may provide a compromise between the administrative preference for using HALEU and the engineering preference for simplifying the reactor systems by, for example, not using in-core moderators.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Hydride Migration within RhH 2 Ag 19 Superatom: A Combined Neutron Diffraction and DFT Analysis

Abstract An investigation combining neutron diffraction and DFT allows determining the most likely hydride migration pathway within the icosahedral metal framework of [RhH 2 Ag 19 {S 2 P(O n Pr) 2 } 12 ] (RhH 2 Ag 19 ). Starting from the experimentally derived solid‐state structures, a computational analysis is able to reveal an energetically favorable migration pathway with a maximum energy barrier of 4.2 kcal mol −1 . The two hydrides migrate simultaneously within the Rh@Ag 12 icosahedral core, traversing several positional isomers. This study expands the understanding of hydride dynamics in nanoclusters and provides critical insights into the structural flexibility of the superatom framework. These findings have significant implications for hydrogen storage, catalysis, and the design of advanced hydride‐containing materials.

Chemistry↗
DOE OSTI2024

Moderated nuclear reactor

A heat pipe cooled nuclear reactor core (“reactor core”) includes an array of fuel, an array of primary heat rejection heat pipes, and an array of moderator cooling heat pipes or thermosiphons. Each moderator cooling heat pipe in the array of moderator cooling heat pipes is surrounded by metal hydride moderator materials, slowing neutrons from a fission energy range to a lower energy range in the reactor core.

Reid, Robert Stowers↗
DOE OSTI2022

Neutron vibrational spectroscopic evidence for short H∙∙∙H contacts in the RNiInH 1.4; 1.6 (R = Ce, La) metal hydride

Intermetallic metal hydrides are critical materials for hydrogen storage applications, however, metal hydrides with greater storage capacities are still needed. Within metal hydrides, the volumetric storage capacities are limited by the number of hydrogen-accommodating interstitial sites which can be simultaneously occupied given a minimum hydride nearest-neighbor distance of ~2.1 A, according to the Switendick-Westlake criterion. To date, violations of this criterion are rare. Perhaps the most well studied compounds violating this criterion are the RNiInHx compounds (R = Ce, La, Nd). Previous neutron diffraction studies on the deuterated species revealed the presence of Ni-D∙∙∙D-Ni-D∙∙∙D-Ni chains with anomalously close D∙∙∙D contacts of ~1.6 A. Yet there are no neutron vibrational spectroscopic investigations reported for these atypical hydrides. Here we use neutron vibrational spectroscopy (NVS) measurements to probe the hydrogen dynamics in LaNiInHx (x = 0.67, 1.6) and CeNiInH 1.4 . For x > 0.67, the presence of close H...H contacts yields two related features in the vibrational spectrum centered near ~90 meV corresponding to the oscillations of paired H atoms simultaneously occupying neighboring R 3 Ni tetrahedra. Notably, these features are energetically distinct from comparable vibrational motions for "unpaired" H atoms when x = 0.67. To compare, we also present powder neutron diffraction and NVS measurements for the newly characterized, chemically similar Sn compounds CeNiSnH, CeNiSnH 2 , and CeNiSnD 2 . These compounds also contain R 3 Ni tetrahedra, however, the H-occupied tetrahedra are well separated from each other with the closest H∙∙∙H distances exceeding 2.1 A, and the Switendick-Westlake criterion is not violated. Consequently, the spectral signature of the close H∙∙∙H contacts is absent in these hydrides.

08 HYDROGEN↗
DOE OSTI2020

Dynamic Hydride Vapor Phase Epitaxy of III-V Materials for Photovoltaics Applications: Preprint

We demonstrate the uniqueness of Dynamic Hydride Vapor Phase Epitaxy (D-HVPE) to deposit III-V materials for high efficiency and potentially low-cost photovoltaics applications. Unlike traditional HVPE, D-HVPE allows for the deposition of relatively complex heterostructures and devices at high growth rates. We recently achieved record growth rates > 500 µm/h for GaAs and >200 µm/h for GaInP in our D-HVPE, and have not yet reached a growth rate limit for either material. We grew single junction GaAs solar cells at growth rates up to 309 µm/h without significant degradation of solar cell performance. We also demonstrate growth of Al-containing III-V materials in HVPE, a capability that makes D-HVPE more attractive for applications beyond photovoltaics.

D-HVPE↗
DOE OSTI2024

A Bulk versus Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co-Design

Metal hydrides are serious contenders for materials-based hydrogen storage to overcome constraints associated with compressed or liquefied H 2 . Their ultimate performance is usually evaluated using intrinsic material properties without considering a systems design perspective. An illustrative case with startling implications is (LiNH 2 +2LiH). Using models that simulate the storage system and associated fuel cell of a light-duty vehicle (LDV), the performance of the bulk hydrides is compared with a nanoscaled version in porous carbon (PC), (LiNH 2 +2LiH)@(6-nm PC). Using experimental material properties, the simulations show that (LiNH 2 +2LiH)@(6-nm PC) counterintuitively has higher usable gravimetric and volumetric capacities than the bulk counterpart on a system basis despite having lower capacities on a materials-only basis. Nanoscaling increases the thermal conductivity and lowers the desorption enthalpy, which consequently increases heat management efficiency. In a simulated drive cycle for fuel cell-powered LDV, the fuel cell is inoperable using bulk (LiNH 2 +2LiH) as the storage material but completes the drive cycle using the nanoscale material. Further, these results challenge the notion that nanoscaling incurs mass and volume penalties. Instead, the synergistic nanoporous host-hydride interaction can favorably modulate chemical and heat transfer properties. Moreover, a co-design approach considering application-specific tradeoffs is essential to accurately assess a material's potential for real-world hydrogen storage.

08 HYDROGEN↗
DOE OSTI2022

A crystal plasticity finite element method modeling of Zircaloy with hydride phases based on scanning electron micrographs

This work developed a microstructure-based finite element model to predict the stress state of alloys with second phase inclusions. Quantitative microstructural details extracted from scanning electron microscopy (SEM) images were used to generate heterogeneous microstructures including the morphology and spatial distribution of hydrides. Generation of digital microstructure was achieved through two steps of tessellations using software Neper and Matlab. The process is demonstrated using an example of Zircaloy material with secondary phases of hydrides dispersed within and stress-strain response of Zircaloy containing hydrides was predicted. The constitutive material model for Zircaloy in this study was based on crystal plasticity theory which considers the hexagonal close-packed (HCP) atomic structure of Zircaloy material. The hydrides were modeled as isotropic elasto-plastic material. A parametric study had been conducted to understand the effect of volume fraction, and lamellae thickness of the hydride phase on the mechanical properties of the overall material. Results can help designers to alter the manufacturing process to obtain the enhanced mechanical properties for components used in nuclear applications made by Zircaloy material.

Kulkarni, Shank S.↗
DOE OSTI2024

Pressureless sintering of lithium hydride

Lithium Hydride is a material of growing importance for addressing technological challenges related to nuclear fusion, long-term human space travel, and thermal energy storage. Pressureless sintering provides a straightforward, scalable approach to produce dense LiH parts of all sizes and shapes. Pressed LiH green compacts were sintered at heating rates from 2.5 to 20 °C/min to 650 °C, yielding densities up to 96 ± 1.4 %, with densification initiating at 500 °C. Here, a validated master sintering curve was constructed with a sintering apparent activation energy of 135 kJ/mol. X-ray diffraction and simultaneous thermal analysis revealed Li 2 O formation from 300 – 550 °C and decomposition of LiH into Li metal at 550 °C, each reflected as deviations in the master sintering curve. Computed tomography after thermal treatment to 550 °C showed the formation of corrosion products, and after thermal treatment to 650 °C LiH reduction to Li most significantly at exposed surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigating the stability of reoriented hydrides and their reprecipitation using in-situ heating experiments

The behavior of radial hydrides in Zr-2.5Nb pressure tube samples at elevated temperature has been studied. The aim of this work is to investigate the stability of stress-reoriented hydrides under heating without an external applied load. Using in-situ heating at beamline, 1-ID at Argonne National Laboratory, USA, it was shown that two populations of hydrides existed in the sample, naturally oriented and reoriented hydrides. At a relatively low temperature of 180 °C it was observed that the reoriented hydrides completely dissolved, leaving only the naturally oriented hydrides in the sample, when heated without an applied load. On subsequent cooling of the sample, only naturally oriented hydrides were observed. These observations were confirmed using in-situ scanning electron microscopy heating experiments and post-mortem transmission electron microscopy studies. The results presented here offer a potential route for ductility recovery of pressure tube materials where radial hydrides have been shown to significantly reduce fracture toughness of components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydrogen Diffusivity Measurements of YH 1.87 Moderator Material with Incoherent Quasielastic Neutron Scattering

Yttrium hydride is an optimal choice of moderator material for thermal neutron spectrum reactors requiring small core volumes. The Transformation Challenge Reactor (TCR) program at Oak Ridge National Laboratory (ORNL) aims to develop an additively manufactured microreactor core by leveraging recent advances in materials, manufacturing, data analytics, and high-fidelity modeling and simulation. Yttrium hydride was selected as the moderator material for TCR due to its high moderating power, which enables the spatially efficient reactor design and thermal stability that is superior when compared with zirconium hydride. Hydrogen desorption from yttrium hydride is expected at elevated temperatures, posing safety and performance concerns. As a lifetime component in advanced reactors, appropriate strategies to mitigate hydrogen release from yttrium hydride over long-term reactor operation are required. Understanding hydrogen mobility in yttrium hydride provides the scientific basis for developing a hydrogen barrier for hydride moderator and predicting the hydrogen redistribution within the material during various operational conditions. This study investigated the hydrogen motion in YH 1.87 as a function of temperature ranging from 200 to 1,173 K using incoherent quasielastic neutron scattering (IQNS) at the Spallation Neutron Source (SNS). The results are presented and discussed in terms of hydrogen self-diffusion coefficients, activation energy for translational hydrogen motion, and hydrogen jump distances. Based on the IQNS data, YH 1.87 is found to be stable at high temperatures with no translational H motion below 1,023 K within the IQNS detection limits. In the temperature range of 1,073–1,173 K, hydrogen diffusivity in YH 1.87 is $D = 4.57 X 10^{⁻3} [m^2/s] exp (⁻\frac{1.73[eV]}{RT}$). The hydrogen concentration’s dependence on hydrogen diffusivity is also discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗