Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (19): 1802-1806. Previous Articles     Next Articles

Original Articles



  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

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