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

► The oxidation of pyrite surface is different due to the presence of different impurities. ► The adsorption of O2 on the surface containing As impurity is the most energetically favored. ► O2 completely dissociates on perfect and As-bearing surfaces and exists as peroxide on Co or Ni-bearing surfaces. ► Spin-polarization occurred on the Fe and O atoms on perfect and As-bearing surface. ► The oxidation states of the As and Co are As5+ and Co3+ on pyrite surface after interaction of O2.