Title: Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study
Citation
Roldan A, de Leeuw NH (2016). Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study. Cardiff University. https://doi.org/10.17035/d.2016.0008383220
Access Rights: Creative Commons Attribution 4.0 International
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2016
Data format: .xls
Software Required: Microsoft Office, Excel
LibreOffice
Estimated total storage size of dataset: Less than 100 megabytes
DOI : 10.17035/d.2016.0008383220
DOI URL: http://doi.org/10.17035/d.2016.0008383220
Density functional theory calculations were employed to investigate the {001}, {011} and {111} surfaces of this iron thio-spinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. The Dataset contains the data of adsorption geometries (inter-atomic distances and angles) and electronic structure (energy {eV} and states {arbitrary units}) of both bare and hydroxylated surfaces of greigite (Fe3S4). We have considered both molecular and dissociative water adsorption processes, and shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We have considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable.
Description
Results of research using these data are published at http://dx.doi.org/10.1098/rspa.2016.0080
Keywords
Density functional theory, Electronic structure, Iron sulfide, Magnetite, Solid-water interface, Surface science
Research Areas
Related Projects
- Bio-inspired sulphide nanocatalysts: From proof of concept to 'real' catalysis (01/01/2015 - 31/10/2017)