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Instruments / Technical Area	Publication Details	Published	Actions
I09-Surface and Interface Structural Analysis	Revealing the bonding nature and electronic structure of early-transition-metal dihydrides 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 , Anna Regoutz Prx Energy 3 DOI: 10.1103/PRXEnergy.3.013003 Diamond Proposal Number(s): [29451] Open Access Show Abstract ▼ 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 Ti H 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 s p 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.	Nov 2023
I09-Surface and Interface Structural Analysis I21-Resonant Inelastic X-ray Scattering (RIXS)	Oxygen-redox activity in non-lithium-excess tungsten-doped LiNiO2 cathode A. S. Menon , B. J. Johnston , S. G. Booth , L. Zhang , K. Kress , B. E. Murdock , G. Paez Fajardo , N. N. Anthonisamy , N. Tapia-Ruiz , S. Agrestini , M. Garcia-Fernandez , K. Zhou , P. K. Thakur , T. L. Lee , A. J. Nedoma , S. A. Cussen , L. F. J. Piper Prx Energy 2 DOI: 10.1103/PRXEnergy.2.013005 Diamond Proposal Number(s): [29104, 29113] Open Access Show Abstract ▼ Abstract: The desire to increase the energy density of stoichiometric layered Li TM O 2 (TM = 3d transition metal) cathode materials has promoted investigation into their properties at high states of charge. Although there is increasing evidence for pronounced oxygen participation in the charge compensation mechanism, questions remain whether this is true O -redox, as observed in Li -excess cathodes. Through a high-resolution O K-edge resonant inelastic x-ray spectroscopy (RIXS) study of the Mn -free Ni -rich layered oxide Li Ni 0.98 W 0.02 O 2 , we demonstrate that the same oxidized oxygen environment exists in both Li -excess and non- Li -excess systems. The observation of identical RIXS loss features in both classes of compounds is remarkable given the differences in their crystallographic structure and delithiation pathways. This lack of a specific structural motif reveals the importance of electron correlation in the charge compensation mechanism for these systems and indicates how a better description of charge compensation in layered oxides is required to understand anionic redox for energy storage.	Mar 2023

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