Citation: LIU Jian-Hong, LÜ Cun-Qin, JIN Chun, WANG Gui-Chang. First-Principles Study of Effect of CO to Oxidize Methanol to Formic Acid in Alkaline Media on PtAu(111) and Pt(111) Surfaces[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 950-960. doi: 10.3866/PKU.WHXB201601191 shu

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

1.
1. College of Chemistry and Enviromental Engineering, Shanxi Datong University, Datong 037009, Shanxi Province, P. R. China;
2.
2. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, P. R. China;
3.
3. Department of Chemistry and the Tianjin Key Laboratory of Metal and Molecule-based Material Chemistry, Nankai University, Tianjin 300071, P. R. China

Corresponding author: JIN Chun, WANG Gui-Chang,
Received Date: 28 September 2015
Available Online: 18 January 2016
Fund Project: 国家自然科学基金(21503122, 21346002) (21503122, 21346002) 山西省青年科技研究基金(2014021016-2) (2014021016-2) 山西省科技攻关项目(2015031017) (2015031017)

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.
- Methanol oxidation,
- M(111) (M = PtAu, Pt),
- Alkaline medium,
- CO promotion effect,
- Density functional theory calculation
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