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. https://doi.org/10.17035/d.2018.0046360243

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

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