https://opendata.uni-kiel.de/receive/fdr_mods_00000333 https://opendata.uni-kiel.de/servlets/MCRZipServlet/fdr_derivate_00000337 https://opendata.uni-kiel.de/rsc/thumbnail/fdr_mods_00000333.png 2026-01-16 mixed material database DFT data for „Effect of Water on Diffusion Energy Barriers of S_ad on Cu(100) and Ag(100) Surfaces“ The archives contain density functional theory (DFT) data for the publication „Falk Wendorff, Chalong Yang, Sönke Buttenschön, Mitja Funk, Olaf M. Magnussen and Eckhard Pehlke, Effect of Water on Diffusion Energy Barriers of Sad on Cu(100) and Ag(100) Surfaces“ (DOI: https://doi.org/10.1021/acselectrochem.5c00414). en 10.57892/100-333 en 530 his Host institution aut Author Wendorff, Falk 0009-0009-8204-9900 Wendorff Falk Buttenschön, Sönke aut Author 0009-0005-2751-5156 Buttenschön Sönke Pehlke, Eckhard aut Author Pehlke Eckhard Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 504552981 README file and compressed tar-archives containing data referring to Ag(100) and Cu(100) substrates, respectively. Data have been created using programs from the software package ”Quantum ESPRESSO“ [1,2] and ”Environ“ [3]. Pseudopotentials from repositories have been used. Detailed references for the pseudopotentials and repositories are listed in the Supporting Information of the original publication. Initial water structures have been created using the Water Structure Creator software by A. C. Dávila López et al. [4]. Data regarding continuum solvation is based on previous work by M. Funk (Master thesis, Kiel, (2024)), please refer to Ref. [5]. Please cite the relevant publications when using the data. [1] P. Giannozzi et al., J. Phys. Condens. Matter 21 395502 (2009). [2] P. Giannozzi et al., J. Phys. Condens. Matter 29 465901 (2017). [3] O. Anreussi et al., J. Chem. Phys. 136, 064102 (2012). [4] A. C. Dávila López et al., J. Chem. Phys. 155 194702 (2021). [5] F. Wendorff et al., original publication, https://doi.org/10.1021/acselectrochem.5c00414 . fdr_mods_00000333 https://opendata.uni-kiel.de/receive/fdr_mods_00000333