Citation: CHEN Ye, CHEN Jian-Hua, GUO Jin. Adsorption of O₂ and CN on the Copper Activated Sphalerite (110) Surface[J]. Acta Physico-Chimica Sinica, ;2011, 27(02): 363-368. doi: 10.3866/PKU.WHXB20110207 shu

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

CHEN Ye ¹ ,
CHEN Jian-Hua ^1,2, ,
GUO Jin ²

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 Date: 19 June 2010
Available Online: 22 December 2010
Fund Project: 国家自然科学基金(50864001) (50864001)广西大学科研基金(XBZ100459)资助项目 (XBZ100459)

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 π_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 π bonding, and the S atom interacts with the N atom.
- Sphalerite,
- Copper activation,
- Surface adsorption,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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