物理化学学报 >> 2011, Vol. 27 >> Issue (02): 363-368.doi: 10.3866/PKU.WHXB20110207

理论与计算化学 上一篇    下一篇

O2和CN在铜活化闪锌矿(110)表面的吸附

陈晔1, 陈建华1,2, 郭进2   

  1. 1. 广西大学资源与冶金学院, 南宁 530004;
    2. 广西大学物理科学与工程技术学院, 南宁 530004
  • 收稿日期:2010-06-19 修回日期:2010-10-13 发布日期:2011-01-25
  • 通讯作者: 陈建华 E-mail:jhchen1971@sina.com
  • 基金资助:

    国家自然科学基金(50864001)和广西大学科研基金(XBZ100459)资助项目

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).

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摘要：

采用基于密度泛函理论(DFT)的平面波赝势法模拟了O2和CN分子在铜活化闪锌矿(110)表面的吸附. 结果表明: 铜活化后闪锌矿表面的铜原子3d轨道处于费米能级附近, 增强了闪锌矿表面的活性. 未活化闪锌矿表面不能吸附O2, 活化后闪锌矿表面的铜原子和硫原子提供电子填入氧的反键π2p*轨道从而形成吸附键. CN分子吸附模拟表明, 铜活化增强了CN分子与闪锌矿表面的吸附作用. Cu原子d轨道与C原子反键p轨道作用形成反馈π键, 同时C原子s轨道与Cu原子sp轨道作用形成共价键; CN分子中N原子与闪锌矿表面S原子发生相互作用.

关键词: 闪锌矿, 铜活化, 表面吸附, 密度泛函理论

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