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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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
Issue number19
StatePublished - 2005
Externally publishedYes

Bibliographical note

Funding Information:
Funding for this work was provided by the New Zealand Ministry of Research, Science and Technology by a grant to the National Institute of Water and Atmospheric Research programme on Productivity of Coastal Ecosystems. Field work was carried out by Alex Ross, Mark Gall, Pete Mason, Sara Hatton, Rob Smith, Lindsay Hawke, and Warren Thompson. We thank CE-QUAL distributor and developer Tom Cole of the Environmental Laboratory, United States Army Corps of Engineers, for helpful advice and support while one of us (D. Heuff) was setting the model up at the University of Canterbury. Sam Dean made a valuable contribution to data analysis and model setup. We thank personnel of Environment Canterbury for assistance with gaining access to information regarding land and water resources in the Akaroa Harbour Basin.


  • Band structure
  • Surface state
  • Transition metal carbide


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