DFT study of influences of As, Co and Ni impurities on pyrite (1 0 0) surface oxidation by O2 molecule

The adsorption of O2 on As-, Co-, Ni-bearing and perfect pyrite surfaces were studied using density functional theory (DFT). The calculated results showed that the O2 molecule completely dissociated on the perfect and As-bearing pyrite surface, while it presented in the form of peroxide on the surface containing Co or Ni. In addition, spin-polarization occurred on the Fe and O atoms of O2-adsorbed perfect and As-bearing surfaces.