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).