1. Revealing the Bonding Nature and Electronic Structure of Early-Transition-Metal Dihydrides
- Author
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Curran Kalha, Laura E. Ratcliff, Giorgio Colombi, Christoph Schlueter, Bernard Dam, Andrei Gloskovskii, Tien-Lin Lee, Pardeep K. Thakur, Prajna Bhatt, Yujiang Zhu, Jürg Osterwalder, Francesco Offi, Giancarlo Panaccione, and Anna Regoutz
- Subjects
Production of electric energy or power. Powerplants. Central stations ,TK1001-1841 ,Renewable energy sources ,TJ807-830 - 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: YH_{2−δ} and TiH_{2−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
- 2024
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