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. http://doi.org/10.17035/d.2016.0008383220


Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

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

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


Keywords

Density functional theory, Electronic structure, Iron sulfide, Magnetite, Solid-water interface, Surface science

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Last updated on 2019-05-07 at 08:52