Chemical Physics Letters, Vol.511, No.4-6, 389-392, 2011
DFT study of influences of As, Co and Ni impurities on pyrite (100) surface oxidation by O-2 molecule
The adsorption of O-2 on As-, Co-, Ni-bearing and perfect pyrite surfaces were studied using density functional theory (DFT). The calculated results showed that the O-2 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 O-2-adsorbed perfect and As-bearing surfaces. (C) 2011 Elsevier B.V. All rights reserved.