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

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