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

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Degradation of Victoria Crater, Mars

The $\sim$750 m diameter and $\sim$75 m deep Victoria crater in Meridiani Planum, Mars, presents evidence for significant degradation including a low, serrated, raised rim characterized by alternating alcoves and promontories, a surrounding low relief annulus, and a floor partially covered by dunes. The amount and processes of degradation responsible for the modified appearance of Victoria crater were evaluated using images obtained in situ by the Mars Exploration Rover Opportunity in concert with a digital elevation model created using orbital HiRISE images. Opportunity traversed along the north and northwest rim and annulus, but sufficiently characterized features visible in the DEM to enable detailed measurements of rim relief, ejecta thickness, and wall slopes around the entire degraded, primary impact structure. Victoria retains a 5 m raised rim consisting of 1-2 m of uplifted rocks overlain by 3 m of ejecta at the rim crest. The rim is $\sim$120 to 220 m wide and is surrounded by a dark annulus reaching an average of 590 m beyond the raised rim. Comparison between observed morphology and that expected for pristine craters 500 to 750 m across indicate the original, pristine crater was close to 600 m in diameter. Hence, the crater has been erosionally widened by approximately 150 m and infilled by about 50 m of sediments. Eolian processes are responsible for modification at Victoria, but lesser contributions from mass wasting or other processes cannot be ruled out. Erosion by prevailing winds is most significant along the exposed rim and upper walls and accounts for $\sim$50 m widening across a WNW-ESE diameter. The volume of material eroded from the crater walls and rim is $\sim$20% less than the volume of sediments partially filling the crater, indicating eolian infilling from sources outside the crater over time. The annulus formed when $\sim$1 m deflation of the ejecta created a lag of more resistant hematite spherules that trapped darker, regional basaltic sands.

Wilson, Sharon A.↗
DOE OSTI2022

In Situ Microstructure Characterization of Potassium Di-Phosphate (KDP) Densification during Cold Sintering

In order for ceramic additive manufacturing (AM) to achieve its full potential, it is increasingly important to develop a more rigorous understanding of fundamental phenomena that govern the kinetics and thermodynamics of ceramic AM processes. In the case of additive build processes, such as direct ink write and ceramic extrusion, methods for densifying the resulting green-body product need to be considered to complement the efficiencies of ceramics AM, itself. One densification route, at least for monolithic components, built layer-by-layer, is offered by the recently developed cold sintering process, whereby high-density final product is achieved through addition of a small amount of liquid solvent and application of modest uniaxial compressive stress at relatively low temperature. In situ small-angle X-ray scattering methods and X-ray diffraction have been applied to characterize and quantify the pore morphology evolution during cold sintering for a model system: potassium di-phosphate, KH 2 PO 4 (KDP). It is shown that both temperature and applied stress affect the densification rate, but stress has a stronger effect on the evolving morphology. A regime with an approximate linear densification rate can be identified, yielding an effective densification activation energy of ≈90 kJ/mol.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Numerical Simulations of Precipitation Processes, Microphysics, and Microwave Radiative Properties of flood Producing Storms in Mediterranean & Adriatic Basins

A comprehensive understanding of the meteorological and microphysical nature of Mediterranean storms requires a combination of in situ data analysis, radar data analysis, and satellite data analysis, effectively integrated with numerical modeling studies at various scales. An important aspect of understanding microphysical controls of severe storms, is first understanding the meteorological controls under which a storm has evolved, and then using that information to help characterize the dominant microphysical processes. For hazardous Mediterranean storms, highlighted by the October 5-6, 1998 Friuli flood event in northern Italy, a comprehensive microphysical interpretation requires an understanding of the multiple phases of storm evolution. This involves intense convective development, Sratiform decay, orographic lifting, and sloped frontal lifting processes, as well as the associated vertical motions and thermodynamical instabilities governing physical processes that effect details of the size distributions and fall rates of the various types of hydrometeors found within the storm environment. This talk overviews the microphysical elements of a severe Mediterranean storm in such a context, investigated with the aid of TRMM satellite and other remote sensing measurements, but guided by a nonhydrostatic mesoscale model simulation of the Friuli flood event. The data analysis for this paper was conducted by my research groups at the Global Hydrology and Climate Center in Huntsville, AL and Florida State University in Tallahassee, and in collaboration with Dr. Alberto Mugnai's research group at the Institute of Atmospheric Physics in Rome. The numerical modeling was conducted by Professor Oreg Tripoli and Ms. Giulia Panegrossi at the University of Wisconsin in Madison, using Professor Tripoli's nonhydrostatic modeling system (NMS). This is a scalable, fully nested mesoscale model capable of resolving nonhydrostatic circulations from regional scale down to cloud scale and below.

Smith, Eric A.↗
DOE OSTI2025

Distribution of nickel(II) ions adsorbed at the muscovite mica (001)-water interface determined by in-situ resonant anomalous X-ray reflectivity

Mineral-water interfaces mediate adsorption, ion exchange, and secondary mineral formation that control element mobility in natural and engineered systems. Reliable prediction and control of these processes require a fundamental understanding of the interfacial structure that links adsorbed ion speciation to macroscopic sorption capacity and strength. Here, we determine atomic-scale changes in hydration and distribution of Ni(II) at the muscovite mica (001)-water interface using in situ high-resolution X-ray reflectivity (XR) and resonant anomalous X-ray reflectivity (RAXR) at 1 mM NiCl2 and pH 5.7. XR reveals reorganization of the primary hydration structure relative to that in deionized water: the water layer adsorbed in the cavity sites at a height of ~1.3 Å disappears, while distinct solution layers emerge at ~2.3, ~4.1, and ~5.6 Å above the basal oxygen plane. RAXR resolves three interfacial Ni(II) species: a dominant outer-sphere complex at 3.65 Å (~80% of the total coverage), a minor inner-sphere complex at 0.75 Å, and a low-coverage, more distant outer-sphere species at 5.63 Å. These three adsorbed Ni(II) species account for a total Ni(II) coverage of 0.54 ± 0.02 ion per unit cell area that compensates for the surface charge. These results highlight the role of interfacial hydration in controlling the speciation and stability of adsorbate cations on the negatively charged mica surface, providing quantitative insight into predicting the geochemical behavior of divalent metal cations in the aqueous environments.

Lee, Sang Soo↗
DOE OSTI2022

Time-resolved 3D characterisation of early-age microstructural development of Portland cement

Abstract Time-resolved in-situ synchrotron X-ray microtomography reveals new levels of detail about the chemical and physical processes that take place as Portland cement hardens. The conversion of a fluid paste into a hardened product can be monitored on a sub-minute time-scale, and with sample movement/settlement corrections applied to enable individual particles to be tracked as they react, hydrate, and become interconnected into a single strong monolith. The growth of the strength-giving hydrate phases surrounding cement grains, and of the fluid-filled pore network that surrounds them, is able to be directly viewed at the level of individual cement particles through the application of this tracking protocol. When cement is brought into contact with water, a layer which differs in density from the bulk of the cement grains becomes observable on the grain surfaces during the induction period (during which time the heat evolution from the paste is relatively low). As hydration continues, reaction products grow both from particle surfaces into the initially fluid-filled region, and also into the space originally occupied by the cement particles, forming a density gradient within the microstructure. As the reaction accelerates and larger volumes of solid phases precipitate, the newly-formed solid structure percolates via interconnection of agglomerated low-density outer hydrates, which then densify as hydration continues. This eventually leads to solidification of the structure into a hardened porous matrix. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using real-time data analysis to conduct next-generation synchrotron fatigue studies

Next-generation experimental techniques, like high energy X-ray diffraction microscopy (HEDM), usher in new opportunities to collect the grain-scale data necessary for understanding the evolving processes that drive fatigue failure. In this study, we present a framework for monitoring the evolution of a deforming polycrystal, in real-time, by applying principal component analysis (PCA) to raw X-ray diffraction image data. We applied this framework to inform in-situ HEDM measurements of a cyclically loaded Inconel-718 superalloy. Further, we discovered correlations between PCA of the diffraction data and the physical processes in the polycrystal. Lastly, we discuss extending this framework in future HEDM fatigue studies.

36 MATERIALS SCIENCE↗
NASA NTRS1979

LSA Large Area Silicon Sheet Task Continuous Czochralski Process Development

A commercial Czochralski crystal growing furnace was converted to a continuous growth facility by installation of a small, in-situ premelter with attendant silicon storage and transport mechanisms. Using a vertical, cylindrical graphite heater containing a small fused quartz test tube linear from which the molten silicon flowed out the bottom, approximately 83 cm of nominal 5 cm diamter crystal was grown with continuous melt addition furnished by the test tube premelter. High perfection crystal was not obtained, however, due primarily to particulate contamination of the melt. A major contributor to the particulate problem was severe silicon oxide buildup on the premelter which would ultimately drop into the primary melt. Elimination of this oxide buildup will require extensive study and experimentation and the ultimate success of continuous Czochralski depends on a successful solution to this problem. Economically, the continuous Czochralski meets near-term cost goals for silicon sheet material.

Rea, S. N.↗
NASA NTRS1989

Solidification processing of monotectic alloy matrix composites

Directionally solidified aluminum-indium alloys of the monotectic composition were found to form an in situ rod composite which obeys a lambda exp 2 R = constant relation. The experimental data shows good agreement with previously reported results. A theoretical boundary between cellular and dendritic growth conditions was derived and compared with experiments. The unique wetting characteristics of the monotectic alloys can be utilized to tailor the interface structure in metal matrix composites. Metal matrix composites with monotectic and hypermonotectic Al-In matrices were made by pressure infiltration, remelted and directionally solidified to observe the wetting characteristics of the alloys as well as the effect on structure of solidification in the constrained field of the fiber interstices. Models for monotectic growth are modified to take into account solidification in these constrained fields.

Frier, Nancy L.↗
NASA NTRS2002

In Situ Microphysical Observations in Support of the TRMM/KWAJEX Field Campaign

This project encompasses development of concepts, field investigation techniques and analysis for processes of precipitation in tropical environments. The field work was primarily undertaken during the DC-8 campaign in Kwajelein during the summer of 2001; it was stymied by the inability of the PI to obtain participation in this primary field activity (the associate PI ably carried out the field work but direct involvement of the PI in the field was a major detraction for the subsequent analysis). Insight into the relevant meteorological processes was supplemented by data and investigations of the PI on the NASA DC-8 in CAMEX from Orlando in 1998 together with previous work in hurricane environments and also in laboratory studies on the formation and characteristics of ice at low temperatures.

Hallett. John↗
DOE OSTI2022

Tuning Catalyst Activation and Utilization Via Controlled Electrode Patterning for Low-Loading and High-Efficiency Water Electrolyzers

An anode electrode concept of thin catalyst-coated liquid/gas diffusion layers (CCLGDLs), by integrating Ir catalysts with Ti thin tunable LGDLs with facile electroplating in proton exchange membrane electrolyzer cells (PEMECs), is proposed. The CCLGDL design with only 0.08 mg Ir cm -2 can achieve comparative cell performances to the conventional commercial electrode design, saving ~97% Ir catalyst and augmenting a catalyst utilization to ~24 times. CCLGDLs with regulated patterns enable insight into how pattern morphology impacts reaction kinetics and catalyst utilization in PEMECs. A specially designed two-sided transparent reaction-visible cell assists the in situ visualization of the PEM/electrode reaction interface for the first time. Oxygen gas is observed accumulating at the reaction interface, limiting the active area and increasing the cell impedances. In this work, it is demonstrated that mass transport in PEMECs can be modified by tuning CCLGDL patterns, thus improving the catalyst activation and utilization. The CCLGDL concept promises a future electrode design strategy with a simplified fabrication process and enhanced catalyst utilization. Furthermore, the CCLGDL concept also shows great potential in being a powerful tool for in situ reaction interface research in PEMECs and other energy conversion devices with solid polymer electrolytes.

08 HYDROGEN↗
DOE OSTI2019

In-situ and ex-situ comparison of the electrochemical oxidation of SO 2 on carbon supported Pt and Au catalysts

Electrochemical characterizations are performed using thin films and commercial carbon supported platinum and gold catalysts for sulfur dioxide oxidation, the primary electrochemical oxidation reaction in the Hybrid-sulfur (HyS) thermochemical process. Electrochemical evaluation of metal thin films qualitatively confirms the higher activity of Au over Pt, AuPt, Pd, and Ir for the electrochemical oxidation of SO 2 . Ex-situ testing, using rotating disk electrode (RDE), shows an earlier onset potential for Au/C at low sulfuric acid concentrations (C ≤ 3.5 M) and a higher turnover frequency than Pt/C at sulfuric acid concentrations ranging from 3.5 M to 9 M. In-situ electrolysis experiments using low catalyst loadings (0.1 mg Au cm –2 , a factor of ≥5 lower than typical loadings) confirm that Au nanoparticles exhibit higher current densities and greater stability than Pt nanoparticles. This is consistent with the thin film screening studies, which showed higher activity with increasing gold content in AuPt thin films. Here, this work reveals an alternative material to state-of-the-art Pt to lower the energy needs and aid the HyS cycle in reaching the target of $2/kg H 2 set forth by the Department of Energy to achieve economic feasibility of large-scale hydrogen generation.

08 HYDROGEN↗
DOE OSTI2020

On the Cutting of Metals: A Mechanics Viewpoint

The mechanics of large-strain deformation in cutting of metals is discussed, primarily from viewpoint of recent developments in in situ analysis of plastic flow and microstructure characterization. It is shown that a broad range of deformation parameters can be accessed in chip formation—strains of 1–10, strain rates of 10–10 5 /s, and temperatures up to 0.7T m —and controlled. This range is far wider than achievable by any other single-stage, severe plastic deformation (SPD) process. The resulting extreme deformation conditions produce a rich variety of microstructures in the chip. Four principal types of chip formation—continuous, shear-localized, segmented, and mushroom-type—as elucidated first by Nakayama (1974, “The Formation of ‘Saw-Toothed Chip’ in Metal Cutting,” Proceedings of International Conference on Production Engineering, Tokyo, pp. 572–577) are utilized to emphasize the diverse plastic flow phenomena, especially unsteady deformation modes that prevail in cutting. These chip types are intimately connected with the underlying flow, each arising from a distinct mode and triggered by an instability phenomenon. The role of plastic flow instabilities such as shear banding, buckling, and fracture in mediating unsteady flow modes is expounded, along with consequences of the flow modes and chip types for the cutting. Sinuous flow is shown to be the reason why gummy (highly strain-hardening) metals, although relatively soft, are so difficult to cut. Synthesizing the various observations, a hypothesis is put forth that it is the stability of flow modes that determines the mechanics of cutting. Furthermore, this leads to a flow-stability phase diagram that could provide a framework for predicting chip types and process attributes.

42 ENGINEERING↗
DOE OSTI2024

Melting and solidification dynamics during laser melting of reaction-based metal matrix composites uncovered by in-situ synchrotron X-ray diffraction

Laser additive manufacturing (AM) of reaction-based metal matrix composites (MMCs) involves highly complex and non-equilibrium material transformation behavior, including melting, dissolution, precipitation, and solidification. Yet, the dynamics and interplay of these phase transformation processes remain poorly understood, posing substantial challenges in identifying the microstructure formation mechanism, and predicting and controlling the microstructure in the printed parts. Here, in this study, we performed the in-situ X-ray diffraction experiment to characterize the phase evolution dynamics of the 316L + 10 vol.%TiC system during laser melting, which provides direct and quantitative insights of the complex phase reaction and evolution dynamics under rapid heating and cooling conditions relevant to additive manufacturing of reaction-based MMCs. Further in-depth thermodynamic and kinetic calculations revealed that most of the phase evolution behavior observed in the in-situ X-ray diffraction experiment cannot be solely explained by widely used equilibrium thermodynamic models, and diffusion-controlled nonequilibrium dissolution and precipitation kinetics must be considered to elucidate the complex phase evolution behavior, including incomplete TiC dissolution, and three-step TiC precipitation. The three distinct types of precipitates generate unique hierarchical TiC micro- and nanostructures, which enhances the yield strength from 513 MPa to 877 MPa by 71 %, tensile strength from 628 MPa to 1054 MPa by 68 %, and Young's modulus from 193 GPa to 221 GPa by 14 %. The findings of our research provide the knowledge foundation for the design of unique microstructures and advanced MMC materials through laser AM.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The E3SM Diagnostics Package (E3SM Diags v2.7): a Python-based diagnostics package for Earth system model evaluation

Abstract. The E3SM Diagnostics Package (E3SM Diags) is a modern, Python-based Earth system model (ESM) evaluation tool (with Python module name e3sm_diags), developed to support the Department of Energy (DOE) Energy Exascale Earth System Model (E3SM). E3SM Diags provides a wide suite of tools for evaluating native E3SM output, as well as ESM data on regular latitude–longitude grids, including output from Coupled Model Intercomparison Project (CMIP) class models. E3SM Diags is modeled after the National Center for Atmospheric Research (NCAR) Atmosphere Model Working Group (AMWG, 2022) diagnostics package. In its version 1 release, E3SM Diags included a set of core essential diagnostics to evaluate the mean physical climate from model simulations. As of version 2.7, more process-oriented and phenomenon-based evaluation diagnostics have been implemented, such as analysis of the quasi-biennial oscillation (QBO), the El Niño–Southern Oscillation (ENSO), streamflow, the diurnal cycle of precipitation, tropical cyclones, ozone and aerosol properties. An in situ dataset from DOE's Atmospheric Radiation Measurement (ARM) program has been integrated into the package for evaluating the representation of simulated cloud and precipitation processes. This tool is designed with enough flexibility to allow for the addition of new observational datasets and new diagnostic algorithms. Additional features include customizable figures; streamlined installation, configuration and execution; and multiprocessing for fast computation. The package uses an up-to-date observational data repository maintained by its developers, where recent datasets are added to the repository as they become available. Finally, several applications for the E3SM Diags module were introduced to fit a diverse set of use cases from the scientific community.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2013

Underway Sampling of Marine Inherent Optical Properties on the Tara Oceans Expedition as a Novel Resource for Ocean Color Satellite Data Product Validation

Developing and validating data records from operational ocean color satellite instruments requires substantial volumes of high quality in situ data. In the absence of broad, institutionally supported field programs, organizations such as the NASA Ocean Biology Processing Group seek opportunistic datasets for use in their operational satellite calibration and validation activities. The publicly available, global biogeochemical dataset collected as part of the two and a half year Tara Oceans expedition provides one such opportunity. We showed how the inline measurements of hyperspectral absorption and attenuation coefficients collected onboard the R/V Tara can be used to evaluate near-surface estimates of chlorophyll-a, spectral particulate backscattering coefficients, particulate organic carbon, and particle size classes derived from the NASA Moderate Resolution Imaging Spectroradiometer onboard Aqua (MODISA). The predominant strength of such flow-through measurements is their sampling rate-the 375 days of measurements resulted in 165 viable MODISA-to-in situ match-ups, compared to 13 from discrete water sampling. While the need to apply bio-optical models to estimate biogeochemical quantities of interest from spectroscopy remains a weakness, we demonstrated how discrete samples can be used in combination with flow-through measurements to create data records of sufficient quality to conduct first order evaluations of satellite-derived data products. Given an emerging agency desire to rapidly evaluate new satellite missions, our results have significant implications on how calibration and validation teams for these missions will be constructed.

remote sensing↗
DOE OSTI2026

Contrasting effects of glutamate and branched-chain amino acid metabolism on acid tolerance in a Castellaniella isolate from acidic groundwater

Groundwater acidification co-occurring with nitrate pollution is a common, global environmental health hazard. Denitrifying bacteria have been leveraged for the in situ removal of nitrate in groundwater. However, co-existing stressors—such as low pH—reduce the efficacy of biological removal processes. Castellaniella sp. str. MT123 is a complete denitrifier that was isolated from acidic, nitrate-contaminated groundwater. The strain grows robustly by nitrate respiration at pH < 6.0, completely reducing nitrate to dinitrogen gas. Genomic analyses of MT123 revealed few previously characterized acid tolerance genes. Thus, we utilized a combination of proteomics, metabolomics, and competitive mutant fitness to characterize the genetic mechanisms of MT123 acclimation to growth under mildly acidic conditions. We found that glutamate accumulation is critical in the acid acclimation of MT123, possibly through consumption of intracellular protons via glutamate decarboxylation to GABA. This is despite the fact that MT123 lacks the canonical glutamate decarboxylase-glutamate/GABA antiporter system implicated in acid tolerance in other bacteria. In contrast, branched-chain amino acid (BCAA) accumulation was detrimental to cell growth at lower pHs, possibly through indirect mechanisms impacting the cellular glutamate pool. Genetic analysis previously linked MT123 to a population of Castellaniella that bloomed—concurrent to nitrate removal—during a biostimulation effort to reduce groundwater nitrate concentrations at MT123’s location of origin. Thus, our analyses provide novel insight into mechanisms of acclimation to acidic conditions in a strain with significant potential for nitrate bioremediation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Impact of in situ nuclear networks and atomic opacities on neutron star merger ejecta dynamics, nucleosynthesis, and kilonovae

Context. Binary neutron star merger (BNSM) ejecta are key sites of rapid neutron capture (r-process) nucleosynthesis and they produce kilonovae powered by the radioactive decay of freshly synthesized nuclei. Modeling their evolution requires multi-physics simulations involving hydrodynamics, nuclear reactions, and radiative processes. The impact of nuclear burning and atomic opacity is poorly understood and often treated with simplified prescriptions. Aims. We systematically investigate different treatments of nuclear heating, particle thermalization, and atomic opacities in radiation-hydrodynamics simulations of BNSM ejecta and kilonova light curves. Methods. Ejecta profiles from long-term numerical-relativity simulations of asymmetric neutron star binaries with a massive neutron star remnant were evolved to ∼30 days using a 2D ray-by-ray approach. We compared simplified heating-rate and thermalization prescriptions with in situ Nuclear reaction Network (NN) calculations that track nuclear energy deposition and include a composition-dependent thermalization scheme. We also contrasted various gray opacity models with a frequency-dependent treatment based on atomic calculations. Results. Coupling NN and hydrodynamics significantly affects nucleosynthesis and kilonova emission. Assuming homologous expansion alters abundance evolution and produces a narrower, less populated second r-process peak and a third peak shifted to higher mass numbers. The back-reaction of nuclear heating affects the temperature evolution enough to delay and redden the early (t∼ hours) kilonova peaks. A constant thermalization efficiency underestimates and reddens the early emission while overestimating the late-time luminosity compared to the composition-dependent treatment. Analytical opacity prescriptions yield a more extended, colder photosphere, resulting in dimmer, redder kilonovae at early times (t≲ hour), while the delayed recession of the photosphere prolongs the red emission at t ≳ 5 days. Conclusions. Coupling hydrodynamics to an in situ NN is crucial for reliable nucleosynthesis and kilonova predictions. Resolving the first several hundred milliseconds of the hydrodynamics is essential for robust nucleosynthesis calculations. Composition-dependent thermalization and frequency-dependent, atomic-physics-based opacities are needed to accurately capture the temperature evolution of the ejecta and the brightness and color evolution of the kilonova. Calibrated analytic nuclear-power fits with simplified thermalization and opacity prescriptions can still reproduce the density and temperature evolution of the ejecta.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

In Situ Neutron Scattering Study of the Structure Dynamics of the Ru/Ca 2 N:e – Catalyst in Ammonia Synthesis

NH 3 synthesis is one of the most critical industrial processes. Compared to commercial iron catalysts, Ru catalysts show high intrinsic activity in this reaction but suffer from hydrogen poisoning. By loading Ru onto supports such as electrides and hydrides, the hydrogen poisoning problem can be significantly alleviated. However, relevant studies on the structural dynamics of the Ru/electride catalysts under reaction conditions are very scarce. Taking advantage of the high sensitivity to hydrogen species, it is possible to obtain insights into the structural changes during the reaction using in situ neutron techniques. In this study, we have investigated the structural evolution of the Ru/Ca 2 N:e – catalyst during the ammonia synthesis reaction by in situ neutron scattering (inelastic neutron scattering, INS) technique. In situ INS experiments suggest that Ca 2 N:e – is likely converted to the Ca 2 NH phase during the reaction. Unlike the previously known structure where H and N atoms are intermixed, the formed Ca 2 NH exhibits a segregated structure where the H and N atoms are located in different layers separated by the Ca layer. In conclusion, density functional theory calculations of the reaction energetics reveal that there are minor changes in the barriers and thermodynamics of the first N hydrogenation step between the two phases (Ca 2 NH phase with segregated H/N layers and intermixed Ca 2 NH phase), suggesting the impact of the phases on the reaction kinetics to be relatively minimal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗