Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces: DFT Calculations

This dataset contains data supporting the research published in the peer-reviewed article "Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces" by M. Brumovský and D. Tunega, available at DOI 10.1021/acs.langmuir.5c04136. Please cite this article when using the dataset. This dataset includes:* Structures and energies of surface slab models, encompassing pristine, sulfidated, and oxidized Fe(110) surfaces, mackinawite, and amakinite.* Structures and energies of isolated hydrogen and water molecules.* Adsorption configurations of water and hydrogen at various sites of the modeled surfaces.* Transition state calculations of water dissociation, hydrogen migration, and hydrogen recombination at the modeled surfaces. * Implicit solvation calculations for surface slab models, isolated water and hydrogen molecules, their adsorption complexes, and the water dissociation transition states.* Frequency calculations of transition states.* Minimum energy paths (MEPs) of water dissociation and hydrogen recombination at the modeled surfaces.* In specific cases, data related to charge analysis, density of states calculations, and calculations with explicit solvent. The dataset is distributed as a compressed tar archive (.tar.gz). Files are organized according to the modeled surfaces. Final geometry data are provided in the CONTCAR files, while energy data are provided in the OUTCAR files. The POTCAR files cannot be made publicly available but are specified within the OUTCAR files. For further details about input and output files, please refer to the VASP manual. Funding: This research was supported by the ERDF/ESF project TECHSCALE (project No. CZ.02.01.01/00/22_008/0004587) and the Austrian Science Fund (project No. M 2892-N). The Vienna Scientific Cluster (Project No. 70544) is gratefully acknowledged for providing computational resources. Terms of use: These data are provided "as is", without any warranty. This dataset is licensed under the Creative Commons Attribution 4.0 International License.