%0 Generic
%A Avadakkam, Sreenithya 
%A Kolganov, Alexander
%A Yeu, In Won
%A Risansyauqi, Muhammad Helmi
%A Pidko, Evgeny
%D 2024
%T Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study
%U 
%R 10.4121/198a447c-78a0-4728-b05e-d2a89beaf1ff.v1
%K Hydrogenation Reaction
%K Supported Rhenium catalysis
%K Heterogeneous catalysis
%K Density Functional Theory
%X <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>
%I 4TU.ResearchData