Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (11): 3047-3051.doi: 10.3866/PKU.WHXB20101122

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Adsorption Behavior of NO on Cu3Pt(111) Surface

XIE Xiu-Juan1, CHEN Wen-Kai1, SUN Bao-Zhen1, GUO Xin2, ZHANG Yong-Fan1   

  1. 1. Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China;
    2. State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 410074, P. R. China
  • Received:2010-07-12 Revised:2010-08-28 Published:2010-10-29
  • Contact: CHEN Wen-Kai E-mail:qc2008@fzu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (90922022), State Key Laboratory of Coal Combustion Foundation of Huazhong University of Science and Technology, China (FSKLCC0814), and New Century Excellent Talents Programin University of Fujian Province, China (HX2006-103, HX2006-98).

Abstract:

The adsorption behavior of NOonto a Cu3Pt (111) surface was studied using a periodic slab model and the PW91 generalized gradient approximation (GGA) within the framework of density functional theory. The calculated results indicated that NO adsorption with N-down on the top-Pt, hcp1, and fcc2 sites resulted in favorable structures with predicted adsorption energies of 101.8, 124.5, and 118.1 kJ·mol-1, respectively. For adsorption onto the hcp1 and fcc2 sites, N atom from NO formed bonds with Cu2Pt and Cu3 clusters, respectively. An analysis of the density of states, charge population, and vibrational frequencies before and after the adsorption showed that electrons transferred from the surface of the alloy to NO and that the N—O bond was elongated and its vibrational frequency was red- shifted. The Cu3Pt alloy and pure precious metal Pt have similar adsorption properties to NO.

 

Key words: Density functional theory, NO, Cu3Pt alloy, Adsorption

MSC2000: 

  • O641