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

来源期刊：中国有色金属学报(英文版)2010年第6期

论文作者：陈建华 陈晔 李玉琼

文章页码：1121 - 1130

Key words：sphalerite; lattice impurity; DFT calculation; copper activation

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.

基金信息：the National Natural Science Foundation of China