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

Citation
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

Description

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



Keywords

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