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

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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Categories

• Theoretical and Computational Chemistry
• Inorganic Chemistry
• Chemical Sciences

Keywords

Density Functional Theory Heterogeneous catalysis Hydrogenation Reaction Supported Rhenium catalysis

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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...]

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering