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Adsorption of CO on the LaCoO_3 (001) surface by density functional theory calculation

机译：密度泛函理论计算CO在LaCoO_3（001）表面的吸附

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摘要

The adsorption of CO molecule on the LaCoO_3 (001) surface has been investigated using density functional theory calculation. Calculation results show that the most suitable configuration is Co-CO structure for the CoO-terminated LaCoO_3 (001) surface. In the adsorption process electrons transfer from CO molecule to the surface. The Co-C bond is mainly from the hybrid between the CO and Co-d orbital. When CO molecule adsorption on the LaO-terminated LaCoO_3 (001) surface, the most suitable configuration is the O-CO structure and the electrons transfer from the surface to the CO molecule in the adsorption process. The bond between the C atom and the surface 0 atom is mainly from the hybrid between the C-2p and O-2p orbital. The LaCoO_3 could be used as the gas sensing material to detect CO gas.
机译：利用密度泛函理论计算研究了CO分子在LaCoO_3（001）表面的吸附。计算结果表明，最合适的构型是Co-CO结构，用于CoO端接的LaCoO_3（001）表面。在吸附过程中，电子从CO分子转移到表面。 Co-C键主要来自CO和Co-d轨道之间的杂合。当CO分子在LaO端接的LaCoO_3（001）表面上吸附时，最合适的构型是O-CO结构，并且在吸附过程中电子从表面转移到CO分子。 C原子和表面0原子之间的键主要来自C-2p和O-2p轨道之间的杂化物。 LaCoO_3可用作气体检测材料以检测CO气体。

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  • 来源
    《Applied Surface Science》 |2014年第1期|128-132|共5页
  • 作者

    Lihui Sun; Guoping Li; Wen Chen; Fenghua Luo; Jifan Hu; Hongwei Qin;

  • 作者单位

    Key Laboratory of Powder Metallurgy in Advanced Manufacturing of Laiwu, Laiwu Vocational and Technical College, Laiwu 271100, PR China;

    Key Laboratory of Powder Metallurgy in Advanced Manufacturing of Laiwu, Laiwu Vocational and Technical College, Laiwu 271100, PR China,State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China;

    Key Laboratory of Powder Metallurgy in Advanced Manufacturing of Laiwu, Laiwu Vocational and Technical College, Laiwu 271100, PR China;

    State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China;

    Department of Physics, State Key Laboratory for Crystal Materials, Shandong University, Jinan 250100, PR China;

    Department of Physics, State Key Laboratory for Crystal Materials, Shandong University, Jinan 250100, PR China;

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

    Density functional theory (DFT); LaCoO_3 (001) surface; Adsorption energy; Charge transfer;

    机译：密度泛函理论（DFT）;LaCoO_3（001）表面;吸附能;费用转移;

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