Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (6): 1246.

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Theoretical Study on the Properties of CO and CH3O Adsorption on Cu2O(111) Surface and Co-adsorption

ZHANG Ri-Guang, ZHENG Hua-Yan, WANG Bao-Jun, LI Zhong*   

  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China
  • Received:2009-09-27 Online:2010-06-10 Published:2010-06-10
  • Contact: LI Zhong. E-mail: lizhong@tyut.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20906066, 20976113, 20976115)和国家“九七三”计划项目(批准号: 2005CB221204)资助.

Abstract:

Based on density functional theory in the generalized gradient approximation, together with periodic slab model, CO and CH3O adsorption and co-adsorption on Cu2O(111) non-polar surface were systematically investigated. Four molecular orientations of CO and O-down orientation of CH3O over different adsorption sites, CuCUS, CuCSA, OSUF and OSUB of the Cu2O(111) surface were considered. The adsorption energy, geometrical parameter and Mulliken charge indicate that CuCUS is the active site for CO adsorption, CuCSA is the active site for CH3O adsorption. CO and CH3O adsorption mode improves the relaxation of Cu2O(111) surface. In co-adsorption system, the interaction between CO and CH3O is 75.89 kJ/mol, which help to product CH3OCO, the calculated results are in agreement with experimental facts.

Key words: Carbon monoxide; Methoxide; Cu2O(111) surface; Adsorption; Density functional theory

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