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

Citation
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


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

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Data format: .txt
Software Required: Any text editor.
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2017.0038094480

Description

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



Keywords

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

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Last updated on 2019-28-10 at 15:05