DFT Study of the Effects of Co and Ni Impurities on the Properties of Pyrite Surface

Abstract

The Co- and Ni-bearing pyrite (100) surfaces were studied using density functional theory (DFT). The calculated results show that the covalency of the bonds on surface is weakened due to the presence of Co or Ni impurity, especially for the Ni-bearing pyrite surface. Hybridization occurs between Co 3d and S 3p and between Ni 3d and S 3p. The electrical conductivity of surface is enhanced due to the presence of Co and Ni impurities. Surface Co atom is predicted as spin-polarized and surface Ni atom is calculated as low-spin state.