Data underlying the publication: Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of ß-Ga2O3 for CO2 Hydrogenation

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.

本研究围绕二氧化碳（CO₂）加氢反应场景，探究了β-三氧化二镓（β-Ga₂O₃）的构型空间与化学计量空间，以及氢化物的反应活性。本数据集包含经巨正则系综采样、密度泛函理论（Density Functional Theory, DFT）优化的结构（计算工作采用VASP软件完成），同时涵盖表面氢化物与CO₂反应生成甲酸根（HCOO）物种的详尽DFT计算结果。此外，数据集还包含相关发表论文中用于数据处理与图像生成的全部必要输入/输出文件及Python脚本。附带的详细README文件可提供本数据集的内容与组织结构的更多细节。