Charge transfers of CO₂ on the {001} and {111} surfaces of magnetite (Fe₃O₄)

The CO₂ adsorption on the magnetite Fe₃O₄{001} and {111} surfaces has been studied using density functional theory (DFT) calculations. The Fe ions of Fe₃O₄ have a mixed valence state (2+/3+), which allows this material to catalyse both oxidation/reduction and acid/base reactions. The work involved studying the charge transfers from the major Fe₃O₄ surfaces to the CO₂ molecule. The data described here are ASCII files containing the charges of the atoms of the CO₂ molecule and the topmost layer of the Fe₃O₄{001} and {111} surfaces before and after adsorption. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at https://doi.org/10.1098/rsta.2017.0065