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Adsorption and dissociation of O_2 on CuCl(111) surface: A density functional theory study

机译：O_2在CuCl（111）表面的吸附和解离：密度泛函理论研究

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摘要

The adsorption and dissociation of O_2 on CuCl(l 11) surface have been systematically studied by the density functional theory (DFT) slab calculations. Different kinds of possible modes of atomic 0 and molecular O_2 adsorbed on CuCl(111) surface and possible dissociation pathways are identified, and the optimized geometry, adsorption energy, vibrational frequency and Mulliken charge are obtained. The calculated results show that the favorable adsorption occurs at hollow site for O atom, and molecular O_2 lying flatly on the surface with one 0 atom binding with top Cu atom is the most stable adsorption configuration. The 0-0 stretching vibrational frequencies are significantly red-shifted, and the charges transferred from CuCl to oxygen. Upon O_2 adsorption, the oxygen species adsorbed on CuCl(111) surface mainly shows the characteristic of the superoxo (O_2~-), which primarily contributes to improving the catalytic activity of CuCl, meanwhile, a small quantity of O_2 dissociation into atomic 0 also occur, which need to overcome very large activation barrier. Our results can provide some microscopic information for the catalytic mechanism of DMC synthesis over CuCl catalyst from oxidative carbonylation of methanol.
机译：通过密度泛函理论（DFT）平板计算系统地研究了O_2在CuCl（11）表面的吸附和解离。确定了Cu0（111）表面吸附原子0和分子O_2的各种可能模式以及可能的解离路径，并获得了优化的几何构型，吸附能，振动频率和Mulliken电荷。计算结果表明，O原子在中空位置发生了良好的吸附，最平坦的表面是O_2分子平整地排列在表面上，一个0原子与顶部的Cu原子结合。 0-0拉伸振动频率显着红移，电荷从CuCl转移到氧气。 O_2吸附后，吸附在CuCl（111）表面的氧主要表现出超氧（O_2〜-）的特征，主要有助于提高CuCl的催化活性，同时少量的O_2分解为原子0发生，这需要克服非常大的激活障碍。我们的结果可以为甲醇氧化羰基化CuCl催化剂上DMC合成的催化机理提供一些微观信息。

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  • 来源
    《Applied Surface Science》 |2011年第1期|p.408-413|共6页
  • 作者

    Riguang Zhang; Hongyan Liu; Baojun Wang; Jun Ren; Zhong Li;

  • 作者单位

    Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, Shanxi, China;

    Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, Shanxi, China;

    Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, Shanxi, China;

    Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, Shanxi, China;

    Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, No. 79 Yingze West Street, Taiyuan 030024, Shanxi, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    oxygen; CuCl(111); Adsorption; dissociation; density functional theory;

    机译：氧;氯化铜（111）;吸附;解离密度泛函理论;

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