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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (19): 1802-1806. 上一篇    下一篇

研究论文

氢分子在ZrC(111)面解离过程的动态能带结构研究

章永凡1,2，李奕1,2，林伟1，陈勇1，李俊篯*,1,2   

  1. (1福州大学化学系 福州 350002)
    (2中国科学院福建物质结构研究所 结构化学国家重点实验室 福州 350002)
  • 投稿日期:2005-01-07 修回日期:2005-06-09 发布日期:2010-12-10
  • 通讯作者: 李俊篯

Dynamic Band Structure Studies of the Dissociation of Hydrogen on the ZrC(111) Surface

ZHANG Yong-Fan1,2, LI Yi1,2, LIN Wei1, CHEN Yong1, LI Jun-Qian*,1,2   

  1. (1 Department of Chemistry, Fuzhou University, Fuzhou 350002)
    (2 State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences, Fuzhou 350002)
  • Received:2005-01-07 Revised:2005-06-09 Published:2010-12-10
  • Contact: LI Jun-Qian

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被引次数

5 | 1

采用密度泛函方法和平板模型对H2在ZrC(111)面上的反应途径进行了研究, 结果表明H2在该表面上的解离易于发生. 通过考察各中间态的能带结构, 在H2解离的过程中, H 1s诱导态(占据)所处能量位置存在着先上升后下降的过程, 同时清洁表面中处在费米能级下方的以表面Zr原子4dxz/dyz为主要成分的能带消失. 上述能带结构分析结果再现了活性表面态在反应过程中的作用, 并与光电子能谱观测结果相吻合.

关键词: 过渡金属碳化物, 表面态, 能带结构

Using the density functional theory with the slab model, the dissociation of H2 on the ZrC(111) surface has been investigated and the result indicates that H2 can be dissociated easily on this surface. By examining the band structure of each image on the minimum energy path, it could be known that the occupied H 1s induced state moves towards the high energy first and then drops to locate in low energy region. At the same time, the surface states located just below Fermi level, which are originated from the 4dxz/dyz orbitals of Zr atom on top layer, are disappeared. The role of the active surface states could be seen clearly in the results of the band structure analysis, and the results were consistent with the experimental observation of the photoelectron spectroscopy.

Key words: transition metal carbide, surface state, band structure