Data underlying the publication: Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of ß-Ga2O3 for CO2 Hydrogenation

DOI:10.4121/4d682c30-a979-46e1-bbe3-793ce725ac3c.v1
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DOI: 10.4121/4d682c30-a979-46e1-bbe3-793ce725ac3c

Datacite citation style

Baidun, Margareth S.; Kolganov, Alexander; Alexandrova, Anastassia; Pidko, Evgeny (2025): Data underlying the publication: Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of ß-Ga2O3 for CO2 Hydrogenation. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/4d682c30-a979-46e1-bbe3-793ce725ac3c.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

In this work, we studied the configurational and stoichiometric space of ß-Ga2O3 and hydride reactivity in the context of CO2 hydrogenation. The dataset includes grand-canonically sampled and DFT-optimized structures (calculated using VASP), as well as detailed DFT calculations of surface hydride reactions with CO₂ to form HCOO species. The dataset also contains all necessary input/output files and Python scripts used for data processing and figure generation in the associated publication. A detailed README file provides further information on the dataset contents and organization.

History

  • 2025-07-23 first online, published, posted

Publisher

4TU.ResearchData

Format

DFT output: VASP output files, code: .py, numerical data: .csv

Organizations

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

DATA

Files (3)