Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (02): 363-368.doi: 10.3866/PKU.WHXB20110207

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Adsorption of O2 and CN on the Copper Activated Sphalerite (110) Surface

CHEN Ye1, CHEN Jian-Hua1,2, GUO Jin2   

  1. 1. College of Resources and Metallurgy, Guangxi University, Nanning 530004, P. R. China;
    2. College of Physics Science and Technology, Guangxi University, Nanning 530004, P. R. China
  • Received:2010-06-19 Revised:2010-10-13 Published:2011-01-25
  • Contact: CHEN Jian-Hua E-mail:jhchen1971@sina.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50864001) and Scientific Research Foundation of Guangxi University, China (XBZ100459).

Abstract:

The simulations of O2 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 π2p* 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 π bonding, and the S atom interacts with the N atom.

Key words: Sphalerite, Copper activation, Surface adsorption, Density functional theory

MSC2000: 

  • O641