Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (10): 1850-1858.doi: 10.3866/PKU.WHXB20081019

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Geometries and Electronic Structures for the Adsorption of CO Molecule on TiC(001) Surface

GAN Qin-Fang; NI Bi-Lian; LI Yi; DING Kai-Ning; ZHANG Yong-Fan   

  1. Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China; Department of Fundamental Chemistry, College of Pharmacy, Fujian Medical University, Fuzhou 350004, P. R. China
  • Received:2008-04-07 Revised:2008-06-04 Published:2008-10-08
  • Contact: ZHANG Yong-Fan

Abstract: Using the first-principles method, the configurations and electronic structures for the adsorption of CO molecule on TiC(001) surface were investigated in details with a slab model. Our results showed that the CO molecule tended to occupy the atop site of the surface Ti atom through its C ending, and the predicted adsorption energy, the positions of CO valence levels and the red shift of C—O stretching frequency were in agreement with the experimental observations. By analyzing the band structures and Mvlliken population, when CO molecule was adsorbed by C ending, the compositions and energy levels of the corresponding 5σ and 2π-states changed obviously with respect to CO in gas-phase , especially for the case that CO sited at the bridge site between two neighbor Ti atoms. Furthermore, the role of the surface state during the CO adsorption was discussed.

Key words: Transition metal carbides, Surface adsorption, Band structure, Density functional theory


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