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

DOI:10.4121/198a447c-78a0-4728-b05e-d2a89beaf1ff.v1

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DOI: 10.4121/198a447c-78a0-4728-b05e-d2a89beaf1ff

Datacite citation style:

Avadakkam, Sreenithya ; Kolganov, Alexander; Yeu, In Won; Risansyauqi, Muhammad Helmi; Pidko, Evgeny (2024): Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/198a447c-78a0-4728-b05e-d2a89beaf1ff.v1

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Dataset

Keywords

Density Functional Theory Heterogeneous catalysis Hydrogenation Reaction Supported Rhenium catalysis

Geolocation

Delft, Netherlands

Licence

CC BY 4.0

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by Sreenithya Avadakkam

, Alexander Kolganov, In Won Yeu, Muhammad Helmi Risansyauqi, Evgeny Pidko

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.

History

2024-09-17 first online, published, posted

Publisher

4TU.ResearchData

Format

Zipped files for the optimized structures in the VASP POSCAR format

Funding

The Advanced Research Center Chemical Building Blocks Consortium (ARC CBBC) (grant code grant number2021.038.C.) [more info...]