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Revealing the Bonding Nature and Electronic Structure of Early-Transition-Metal Dihydrides

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type , Preprint 16 Jan 2024Embargo end date: 01 Jan 2023 Switzerland, United Kingdom, Germany, Germany, Italy Publisher:American Physical Society (APS)Journal:PRX Energy, volume 3 (eissn: 2768-5608,

Authors: Curran Kalha; Laura E. Ratcliff; Giorgio Colombi; Christoph Schlueter; Bernard Dam; Andrei Gloskovskii; Tien-Lin Lee; +7 Authors

doi: 10.1103/prxenergy.3.013003 , 10.48550/arxiv.2305.16053 , 10.5167/uzh-261807 , 10.3204/pubdb-2024-01685

arXiv: 2305.16053 , http://arxiv.org/abs/2305.16053

handle: 20.500.14243/510763 , 1983/7c66e4a1-1441-4c71-852d-0b9c5a393c92

Revealing the Bonding Nature and Electronic Structure of Early-Transition-Metal Dihydrides

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Abstract

Metal hydrides are potential candidates for applications in hydrogen-related technologies, such as energy storage, hydrogen compression, and hydrogen sensing, to name just a few. However, understanding the electronic structure and chemical environment of hydrogen within them remains a key challenge. This work presents a new analytical pathway to explore these aspects in technologically relevant systems using hard x-ray photoelectron spectroscopy (HAXPES) on thin films of two prototypical metal dihydrides: YH2−δ and TiH2−δ. By taking advantage of the tunability of synchrotron radiation, a nondestructive depth profile of the chemical states is obtained using core-level spectra. Combining experimental valence-band (VB) spectra collected at varying photon energies with theoretical insights from density functional theory (DFT) calculations, a description of the bonding nature and the role of d versus sp contributions to states near the Fermi energy are provided. Moreover, a reliable determination of the enthalpy of formation is proposed by using experimental values of the energy position of metal s-band features close to the Fermi energy in the HAXPES VB spectra. Published by the American Physical Society 2024

Countries

Switzerland, United Kingdom, Germany, Germany, Italy

Related Organizations

University College London
United Kingdom
Universidade Aberta
Portugal
Department of Chemistry
Austria
Diamond Light Source
United Kingdom
National Research Council
Italy

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Keywords

TK1001-1841, Condensed Matter - Materials Science, 530 Physics, TJ807-830, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, 10192 Physics Institute, Physics - Applied Physics, Applied Physics (physics.app-ph), 530, Density functional theory, Hard x-ray photoelectron spectroscopy, X-ray photoelectron spectroscopy, Hydrogen storage, Hydrides, Synchrotron radiation facilities, Renewable energy sources, Production of electric energy or power. Powerplants. Central stations, info:eu-repo/classification/ddc/530

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