Ab initio molecule dynamic simulation of Cu(OH)2 interaction with sphalerite (110) surface

The study aims to investigate the interaction process of Cu(OH)(2) molecule and sphalerite (1 1 0) surface using Ab initio molecule dynamic(AIMD) simulation. The results of AIMD indicate that the hydroxyl (OH-) in Cu(OH)(2) tends to interact with the surface Zn atom, however, that of the Cu tends to interact with surface S atom. Due to the different motion path of OH- and Cu, the bond of Cu-OH in Cu(OH)(2) is fractured, resulting in the release of Cu2+ from Cu(OH)(2). The density of states analysis after AIMD simulation shows that the O 2p orbital interacts chemically with the Zn 3d orbital, while the Cu 3d orbital interacts with the S 3p orbital. It implies strongly that an adsorption activation exists between the Cu(OH)(2) and the S atom of sphalerite surface.