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

被引：10

作者：

Zhang WenHua ^{[1
,2
]}

Li ZhenYu ^{[1
,2
]}

Luo Yi ^{[1
,2
]}

Yang JinLong ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China

[2] Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, S-10691 Stockholm, Sweden

来源：

CHINESE SCIENCE BULLETIN | 2009年 / 54卷 / 11期

基金：

中国国家自然科学基金;

关键词：

density functional theory; reaction mechanism; water activated; CO oxidation; Au(111) surface; ATOMIC OXYGEN; AU(111); TEMPERATURE; MOLECULES;

D O I：

10.1007/s11434-009-0057-y

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

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 pre-covered oxygen atom and dissociates to OHads 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 1/2H(2)O(ads) + H2Oads + 1/2O(ads) + COads -> H3Oads + CO2, gas. One CO2 is formed with only 1/2 pre-covered oxygen atom. That is why more CO2 is observed when water is present on oxygen pre-covered Au (111) surface. Activation energy of each elementary step is low enough to allow the reaction to proceed at low temperature.

引用

页码：1973 / 1977

页数：5

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