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 4d_xz/d_yz 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