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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Beyond Ion Migration in Metal Halide Perovskites: Toward a Broader Photoelectrochemistry Perspective

Ion migration is a broad term used to account for the degradation of halide perovskite materials and devices. However, ion mobility is only one piece of the full picture-mobile ions/defects are first created, then transported, and eventually annihilated or immobilized. In this Perspective, we summarize emerging work that shows how tractable photochemical and Faradaic reactions provide a continuous source of ions to migrate. Furthermore, we discuss strategies to fundamentally manipulate ion migration by targeting specific electrochemical and reduction/oxidation mechanisms. This highlights the important role of defect photoelectrochemistry, as well as the soft nature of the perovskite lattice, in ion migration and self-healing. We conclude that distinguishing more detailed processes involved in “ion migration”, with an emerging focus on the reactions that form mobile ionic defects, is necessary to greatly improve the stability of devices and open up more technological applications.

defects↗
DOE OSTI2024

Circumventing Kinetic Barriers to Metal Hydride Formation with Metal–Ligand Cooperativity

We report the two-electron, one-proton mechanism of cobalt hydride formation for the conversion of [Co III Cp(P Ph 2 N Bn 2 )(CH 3 CN)] 2+ to [HCo III Cp(P Ph 2 NBn 2 )] + . This complex catalytically converts CO 2 to formate under CO 2 reduction conditions, with hydride formation as a key elementary step. Through a combination of electrochemical measurements, digital simulations, theoretical calculations, and additional mechanistic and thermochemical studies, we outline the explicit role of the P Ph 2 N Bn 2 ligand in the proton-coupled electron transfer (PCET) reactivity that leads to hydride formation. We reveal three unique PCET mechanisms, and we show that the amine on the P Ph 2 N Bn 2 ligand serves as a kinetically accessible protonation site en route to the thermodynamically favored cobalt hydride. Cyclic voltammograms recorded with proton sources that span a wide range of pK a values show four distinct regimes where the mechanism changes as a function of acid strength, acid concentration, and timescale between electrochemical steps. Peak shift analysis was used to determine proton transfer rate constants where applicable. Furthermore, this work highlights the astute choices that must be made when designing catalytic systems, including the basicity and kinetic accessibility of protonation sites, acid strength, acid concentration, and timescale between electron transfer steps, to maximize catalyst stability and efficiency.

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

Dynamics of inverse metal oxides on metal catalysts using spectro-kinetics: reversible Brønsted acid site formation and irreversible reduction

Brønsted acid sites (BASs) in inverse catalysts are vital for the selective hydrogenolysis of polyols, specifically cleaving secondary C–O bonds. These BASs form dynamically in situ in an H 2 environment. While H 2 enables rapid BAS generation on short timescales, it reduces the catalyst at prolonged exposures. The active center for BAS generation, the kinetics of BAS formation, its reverse decomposition, and the irreversible oxide reduction have lacked direct experimental evidence. Here, aided by advanced spectro-kinetic studies, we identify trimeric W 3 O x sites on Pt as the active centers for BAS generation, whereas isolated WO x species on SiO 2 act merely as spectator species, demonstrated using an inverse WO x /Pt catalyst as a representative system. A detailed kinetic profile capturing the dynamics of W 3 O x sites on Pt is also established. The rate constant for BAS formation is two orders of magnitude higher than for its decomposition, which is one order of magnitude faster than the irreversible site reduction. Co-fed H 2 O suppresses the site reduction by ∼50%. Furthermore, the H 2 partial pressure plays an important role. While lower gas-phase H 2 partial pressure does not influence the reversible BAS formation, it can significantly (∼3×) suppress catalyst reduction. Finally, these findings offer critical insights into optimizing reaction conditions through periodic H 2 pulsing, enhancing catalyst stability and performance in hydrogenolysis reactions.

Sourav, Sagar [Indian Inst. of Technology (IIT), M↗
DOE OSTI2025

Atomic Layer Deposition (ALD) of Metal and Metal Oxide Films: A Surface Science Study (Final Report)

This is the final report for this project. The long-term objective of our project is to develop a general molecular-level picture of the surface chemistry associated with ALD processes. Our central hypothesis is that the chemistry of ALD precursors can differ significantly from that seen in solution. Awareness of such differences should provide general guidelines on what to watch for when synthesizing new ALD precursors and designing and optimizing new ALD processes, especially in terms of minimizing the incorporation of impurities in the growing films and of carrying out depositions under mild pressure and temperature conditions. The main objective of our research project has been to advance the fundamental knowledge of the surface chemistry of ALD precursors needed for the design and optimization of film deposition processes. A modern surface-science approach has been implemented to both elucidate the mechanism of the reactions of the precursors on the surface and characterize the composition and morphology of the growing films.

36 MATERIALS SCIENCE↗
NASA NTRS1969

Health hazards of ultrafine metal and metal oxide powders

Study reveals that suggested threshold limit values are from two to fifty times lower than current recommended threshold limit values. Proposed safe limits of exposure to the ultrafine dusts are based on known toxic potential of various materials as determined in particle size ranges.

Boylen, G. W., Jr.↗