Teitl: Charge transfers of CO₂ on the {001} and {111} surfaces of magnetite (Fe₃O₄)

Dyfyniad
Santos Carballal D, Roldan A, de Leeuw NH (2017). Charge transfers of CO₂ on the {001} and {111} surfaces of magnetite (Fe₃O₄). Cardiff University. http://doi.org/10.17035/d.2017.0038094480


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

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Fformat y data: .txt
Meddalwedd ofynnol: Any text editor.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2017.0038094480

Disgrifiad

The CO2 adsorption on the magnetite Fe3O4{001} and {111} surfaces has been studied using density functional theory (DFT) calculations. The Fe ions of Fe3O4 have a mixed valence state (2+/3+), which allows this material to catalyse both oxidation/reduction and acid/base reactions. The work involved studying the charge transfers from the major Fe3O4 surfaces to the CO2 molecule. The data described here are ASCII files containing the charges of the atoms of the CO2 molecule and the topmost layer of the Fe3O4{001} and {111} surfaces before and after adsorption. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at https://doi.org/10.1098/rsta.2017.0065



Allweddeiriau

Density functional theory, Iron oxides, Reaction Mechanisms, Spinels, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-28-10 am 15:05