TY - DATA T1 - Data underlying the publication: Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of ß-Ga2O3 for CO2 Hydrogenation PY - 2025/07/23 AU - Margareth S. Baidun AU - Alexander Kolganov AU - Anastassia Alexandrova AU - Evgeny Pidko UR - DO - 10.4121/4d682c30-a979-46e1-bbe3-793ce725ac3c.v1 KW - CO2 hydrogenation KW - Heterogeneous catalysis KW - DFT KW - Hydrides KW - Ensembles KW - Gallium oxide N2 -

In this work, we studied the configurational and stoichiometric space of ß-Ga2O3 and hydride reactivity in the context of CO2 hydrogenation. The dataset includes grand-canonically sampled and DFT-optimized structures (calculated using VASP), as well as detailed DFT calculations of surface hydride reactions with CO₂ to form HCOO species. The dataset also contains all necessary input/output files and Python scripts used for data processing and figure generation in the associated publication. A detailed README file provides further information on the dataset contents and organization.

ER -