TY - DATA
T1 - Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study
PY - 2024/09/17
AU - Sreenithya  Avadakkam
AU - Alexander Kolganov
AU - In Won Yeu
AU - Muhammad Helmi  Risansyauqi
AU - Evgeny Pidko
UR - 
DO - 10.4121/198a447c-78a0-4728-b05e-d2a89beaf1ff.v1
KW - Hydrogenation Reaction
KW - Supported Rhenium catalysis
KW - Heterogeneous catalysis
KW - Density Functional Theory
N2 - <p class="ql-align-justify">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.</p>
ER -