Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (10): 2311-2318.doi: 10.3866/PKU.WHXB20110920

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al2O3 Surfaces

ZANG Li-Li1, HU Jian-Ming2, SUN Yu1, JIN Hua1, ZHU Jia1, LI Yi1,3, HUANG Xin1, ZHANG Yong-Fan1,3   

  1. 1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, P. R. China;
    2. Fuzhou Command Academy, the Chinese People's Armed Police Force, Fuzhou 350002, P. R. China;
    3. State Key Laboratory Breeding Base of Photocatalysis, Fuzhou 350002, P. R. China
  • Received:2011-04-08 Revised:2011-06-03 Published:2011-09-27
  • Contact: ZHANG Yong-Fan E-mail:zhangyf@fzu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20773024, 21073035, 21071031), Natural Science Foundation of Fujian Province, China (2008J0151) and Science and Technology Development Fund of Fuzhou University, China (2008-XQ-07).

Abstract: Periodic density functional theory calculations using pseudopotential plane-waves were performed systematically to investigate the surface relaxation of different Al2O3 surfaces including α-Al2O3 (0001) and γ-Al2O3 (110), (110C), and (110D) surfaces, as well as the adsorption of CO molecules on these surfaces. Our calculated results indicate that the CO molecules tend to adsorb perpendicularly on the Al atoms at the surface through carbon atoms and interactions were observed between the CO 5σ state and the substrate. After adsorption, some electrons transferred from the CO molecules to the surface and accordingly the surface work functions of the different Al2O3 surfaces decreased. The adsorption results in small perturbations of the C ― O bond length and the corresponding C ― O stretching frequency was blue-shifted in all the adsorption structures. By examining the results of the CO adsorption on the different surfaces, it is clear that CO can be used as an effective probe molecule to distinguish the active adsorption sites on the different Al2O3 surfaces.

Key words: Al2O3 surface, CO molecule, Adsorption, Electronic structure

MSC2000: 

  • O641