The partial oxidation of greigite (Fe₃S₄) by water has been investigated using density functional theory (DFT) calculations. Fe₃S₄ is a mineral found in aquatic environments and therefore one of the main causes of acid rock drainage (ARD) or acid mine drainage (AMD). The work involved studying three oxidation mechanisms with different water coverages and pH. The data described here are ASCII files containing the data for the equation of state (energy of the cell vs lattice parameter) along with the atomic spin moments and charges of bulk Fe₃S₄; energy, atomic charges and infrared spectra of adspecies at each reaction state for each mechanistic pathway; pH, hydrogen sulfide concentration, entropy of water gas and hydrogen sulfide gas as a function of temperature for Fe₃S₄ oxidation and density of states of bulk Fe₃S₄ and its (001) surface. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Results based upone these data are published at http://dx.doi.org/10.1021/acs.jpcc.6b00216