Ab initio molecule dynamic simulation of Cu(OH)2 interaction with sphalerite (1 1 0) surface. (15th June 2018)

• Record Type: Journal Article
• Authors: Liu, Jian; Zeng, Yong; Luo, Deqiang; Wen, Shuming; Wang, Yu
• Is Part Of: Minerals engineering. Volume 122(2018)
• Page Start: 176
• Page End: 178
• Publication Date: 2018-06-15
• Subjects: Sphalerite -- Ab initio molecule dynamic -- Copper hydroxide -- Activation; Mines and mineral resources -- Periodicals; Ressources minérales -- Périodiques; Mines and mineral resources; Periodicals; Electronic journals; 622
• DOI: 10.1016/j.mineng.2018.04.003
• Languages: English
• ISSNs: 0892-6875

Abstract

Abstract: 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 Cu 2+ 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.