Density functional study on mechanism of CO oxidation with activated water on O/Au (111 ) surface

• 来源期刊: 科学通报（英文版）
• 年，卷（期）: 2009,（11）
• 页码范围: 1973-1977
• 页数: 5页
• 语种: 英文
• DOI: 10.1007/s11434-009-0057-y

摘要

With density functional theory, the mechanism of water-enhanced CO oxidation on oxygen pre-covered Au (111) surface is theoretically studied. First, water is activated by the pro-covered oxygen atom and dissociates to OHad. group. Then, OHads reacts with COads to form chemisorbed HOCOads. Finally, with the aid of water, HOCOads dissociates to CO2. The whole process can be described as 1/2H2Oads + H2Oads + 1/2Oads+ COads→H3Oads + CO2,gas. One CO2 is formed with only 1/2 pro-covered oxygen atom. That is why more CO2 is observed when water is present on oxygen pro-covered Au (111) surface. Activation energy of each elementary step is low enough to allow the reaction to proceed at low temperature.