Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of β-Ga₂O₃ for CO₂ Hydrogenation.

ABSTRACT: Understanding how surface species evolve under reaction conditions is essential for improving catalyst design for efficient CO₂ hydrogenation. This work combines systematic DFT calculations with grand canonical sampling to investigate the stability and reactivity of Ga-H species on β-Ga₂O₃ across a range of reaction conditions. Initial DFT studies reveal that when Ga-H species are present, they facilitate formate formation via a low-barrier pathway, largely independent of the surface termination or hydrogen site. However, grand canonical sampling shows that under a broad range of reaction conditions─especially at high oxygen chemical potentials associated with high water content─Ga-H species are thermodynamically inaccessible. Furthermore, adsorbed water mo

SUBMITTER: Baidun MS 

PROVIDER: S-EPMC12319897 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature