Exploring Multi-Anion Chemistry in Yttrium Oxyhydrides: Solid-State NMR Studies and DFT Calculations.

ABSTRACT: Rare earth oxyhydrides REO_xH_(3-2x), with RE = Y, Sc, or Gd and a cationic FCC lattice, are reversibly photochromic in nature. It is known that structural details and anion (O^2-:H^-) composition dictate the efficiency of the photochromic behavior. The mechanism behind the photochromism is, however, not yet understood. In this study, we use ¹H, ²H, ¹⁷O, and ⁸⁹Y solid-state NMR spectroscopy and density functional theory (DFT) calculations to study the various yttrium, hydrogen, and oxygen local environments, anion oxidation states, and hydride ion dynamics. DFT models of YO_xH_(3-2x) with both anion-ordered and anion-disordered sublattices are constructed for

SUBMITTER: Banerjee S 

PROVIDER: S-EPMC10388355 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature