Teitl: Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
Fformat y data: .xls
Meddalwedd ofynnol: Microsoft Office, Excel
LibreOffice

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2016.0008383220

Disgrifiad

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


Allweddeiriau

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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-05-07 am 08:52