Dynamic band structure studies of the dissociation of hydrogen on the ZrC(111) surface

Yong Fan Zhang, Yi Li, Wei Lin, Yong Chen, Jun Qian Li

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1 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1802-1806
Number of pages5
JournalActa Chimica Sinica
Volume63
Issue number19
StatePublished - 2005

Keywords

  • Band structure
  • Surface state
  • Transition metal carbide

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