cff-version: 1.2.0 abstract: "
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.
" authors: - family-names: Baidun given-names: Margareth S. orcid: "https://orcid.org/0009-0006-6924-9228" - family-names: Kolganov given-names: Alexander orcid: "https://orcid.org/0000-0002-0262-8892" - family-names: Alexandrova given-names: Anastassia orcid: "https://orcid.org/0000-0002-3003-1911" - family-names: Pidko given-names: Evgeny orcid: "https://orcid.org/0000-0001-9242-9901" title: "Data underlying the publication: Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of ß-Ga2O3 for CO2 Hydrogenation" keywords: version: 1 identifiers: - type: doi value: 10.4121/4d682c30-a979-46e1-bbe3-793ce725ac3c.v1 license: CC BY-NC-SA 4.0 date-released: 2025-07-23