DFT study on the interaction between S 2 and zincite<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.gif" overflow="scroll"><mml:mrow><mml:mo>(</mml:mo><mml:mn>10</mml:mn><mml:mover><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover><mml:mn>0</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>surface

Abstract The sulfidization mechanism of ZnO involving the interaction between S2 and zincite (10 1 ¯ 0) surface was investigated by density functional theory (DFT) calculations. The geometry structures and electronic properties of atoms at the zincite surface layers before and after S2 adsorption were thoroughly calculated. The results indicated that the oxygen atoms at the zincite surface were the dominating active site for the subsequent reaction. The S2 could easily adsorb on the surface of zincite with an adsorption energy of −2.27 eV, followed by dissociation of Zn–O bond. The density of sate (DOS) analyses presented that the S 3p orbital from the S2 and O 2p orbital at the mineral surface layer were obviously overlapped near the Fermi energy, suggesting that an intensive hybridization occurred between them. The Mulliken population results showed that both S atoms in S2 could not only be oxidized, but also be reduced, resulting in the generation of SO2 and ZnS. This study gave an insight into the interaction between S2 and zincite surface at an atomic level and further enriched the sulfidization mechanism of ZnO at a high temperature.