Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study

Optimized structures in the VASP POSCAR format for our study <em>'On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study'</em> are provided in this dataset. It includes different single-atom Re surface species and the important intermediates and transition states for CO2 activation for lower energy Re species.

本数据集提供了本研究《On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study》中所采用的、以VASP POSCAR格式存储的优化后几何结构。数据集涵盖多种单原子铼（Re）表面物种，以及针对低能态铼物种的CO2活化过程所需的关键中间体与过渡态结构。