npm 22 uu 4500 fdr_mods_00000333 10.57892/100-333 doi fdr_mods_00000333 ger DE-601 rda eng eng 530 sdnb Wendorff, Falk Author aut DFT data for „Effect of Water on Diffusion Energy Barriers of S_ad on Cu(100) and Ag(100) Surfaces“ Wendorff, Falk;Buttenschön, Sönke;Pehlke, Eckhard 2026-01-16 mixed material zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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 . 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). database Buttenschön, Sönke Author aut Pehlke, Eckhard Author aut Faculties Faculty of Mathematics and Natural Sciences host institution his https://opendata.uni-kiel.de/receive/fdr_mods_00000333 object in context https://opendata.uni-kiel.de/servlets/MCRZipServlet/fdr_derivate_00000337 raw object https://opendata.uni-kiel.de/rsc/thumbnail/fdr_mods_00000333.png preview https://opendata.uni-kiel.de/receive/fdr_mods_00000333 uri