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

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

Description

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.

Results of research using these data are published at http://dx.doi.org/10.1098/rspa.2016.0080