Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (4): 950-960.doi: 10.3866/PKU.WHXB201601191

• ARTICLE • Previous Articles     Next Articles

First-Principles Study of Effect of CO to Oxidize Methanol to Formic Acid in Alkaline Media on PtAu(111) and Pt(111) Surfaces

Jian-Hong LIU1,Cun-Qin Lü1,2,Chun JIN1,*(),Gui-Chang WANG3,*()   

  1. 1 College of Chemistry and Enviromental Engineering, Shanxi Datong University, Datong 037009, Shanxi Province, P. R. China
    2 Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, P. R. China
    3 Department of Chemistry and the Tianjin Key Laboratory of Metal and Molecule-based Material Chemistry, Nankai University, Tianjin 300071, P. R. China
  • Received:2015-09-28 Published:2016-04-07
  • Contact: Chun JIN,Gui-Chang WANG;
  • Supported by:
    the National Natural Science Foundation of China(21503122, 21346002);Natural Science Foundation of Shanxi forYouths, China(2014021016-2);Scientific and Technological Programs in Shanxi Province, China(2015031017);Foundation of Key Laboratoryof Advanced Energy Materials Chemistry (Ministry of Education), China


Density functional theory calculations have been performed to investigate methanol oxidation to formic acid on PtAu(111) and Pt(111) surfaces with and without CO in alkaline media. The calculated results show that the pre-adsorbed CO species promotes almost every step involved in the oxidation of methanol on PtAu(111) and Pt(111) surfaces, which is similar to that observed on a Au(111) surface. These findings may be attributed to the relatively high stability and strong basicity of the OH species induced by the adsorption of CO, and the enhanced ability to strip the H atoms.

Key words: Methanol oxidation, M(111) (M = PtAu, Pt), Alkaline medium, CO promotion effect, Density functional theory calculation