Adsorption of O-2 and CN on the Copper Activated Sphalerite (110) Surface

作者：Chen Ye; Chen Jian Hua^*; Guo Jin

来源：Acta Physico - Chimica Sinica, 2011, 27(2): 363-368.

DOI：10.3866/PKU.WHXB20110207

• Sphalerite
• Copper activation
• Surface adsorption
• Density functional theory

The simulations of O-2 and CN adsorption on copper activated sphalerite (110) surface are performed by using plane wave-pseudopotential approach based on density functional theory. The results show that the density of states of 3d orbital of Cu atom on the activated sphalerite surface is located around the Fermi level, which can enhance the reactivity of the sphalerite surface. O2 adsorption is unavailable on unactivated sphalerite surface, while the Cu and S atoms on the copper activated sphalerite surface can donate electrons to the anti-bonding orbital pi(2p)* of the O atom to form the adsorption bonding. The simulation of CN adsorption shows that copper activation improves the adsorption between CN molecule and the sphalerite surface. The Cu d orbital interacts with C p orbital to form a back donating p bonding, and the S atom interacts with the N atom.

• 出版日期2011-2
• 单位广西大学