Density Functional Study on the Mechanism of CO Oxidation with Activated Water on O/Au(111) Surface

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QC 20100819
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, HOCO ads dissociates to CO2. The whole process can be described as 1/2H2O ads + H2Oads + 1/2O ads + COads → H3Oads + CO 2, 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

NATURVETENSKAP Kemi hsv//swe
NATURAL SCIENCES Chemical Sciences hsv//eng
Au(111) surface; CO oxidation; Density functional theory; Reaction mechanism; Water activated
Chemistry
Kemi

Ingår i:Chinese Science Bulletin: Elsevier BV54:11, s. 1973-19771001-65381861-95412095-92732095-9281

Av författaren/redakt...: Zhang, Wenhua, 1 ...; Li, Zhenyu; Luo, Yi; Yang, J.

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