Title: CO₂ interaction with the violarite FeNi₂S₄{001} and {111} surfaces

Posada-Pérez S, Santos-Carballal D, Terranova U, et al. (2018). CO₂ interaction with the violarite FeNi₂S₄{001} and {111} surfaces. Cardiff University. http://doi.org/10.17035/d.2018.0046360243

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: 2018

Data format: .txt

Software Required: Any text editor.

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2018.0046360243

DOI URL: http://doi.org/10.17035/d.2018.0046360243


The spinel structured violarite (FeNi2S4) is a ternary transition metal sulfide with an intermediate composition within the solid solution formed between Ni3S4 and greigite (Fe3S4) as end members. FeNi2S4 has structural similarities to Fe3S4, which has attracted considerable interest as a potential catalyst for the CO2 adsorption, activation and conversion. This work involved studying the structure and stabilities of various non-polar terminations of the FeNi2S4{001} and {111} surfaces by means of density functional theory (DFT) calculations. We have also investigated the CO2 interaction with the most stable terminations of FeNi2S4{001} and {111} surfaces. The data described here are ASCII files containing the atomic charges and spin moments of all the naked surface terminations and CO2 interaction geometries. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are pulished at http://doi.org/10.1039/C8CP03430C


Carbon Dioxide Activation, Density functional theory, Iron-nickel sulfides, Surface science, Thiospinels

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Last updated on 2018-15-11 at 11:33