Sreenithya Avadakkam,
Alexander Kolganov,
In Won Yeu,
Muhammad Helmi Risansyauqi,
Evgeny Pidko,
Version 1 of Dataset published 2024 via 4TU.ResearchData
Optimized structures in the VASP POSCAR format for our study 'On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study' 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.