Quantum-mechanical study of effect of lattice defects on surface properties and copper activation of sphalerite surface

Abstract

The electronic properties of sphalerite (110) surface bearing Fe, Mn and Cd impurities were calculated using density-functional theory, and the effects of impurities on the copper activation of sphalerite were investigated. Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band. Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity. The results show that Fe and Mn impurities cannot be replaced by Cu atom, which reduces the exchange sites (Zn) for Cu atom, hence Fe- and Mn-bearing sphalerites are hard to be activated by copper. Cd impurity has little effect on electronic structure of sphalerite surface; however, Cd atom is easily replaced by Cu atom, and this is the reason why the Cd-bearing sphalerite can be easily floated.