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- Zhang, Wenhua,1981-KTH,Teoretisk kemi (author)
Density Functional Study on the Mechanism of CO Oxidation with Activated Water on O/Au(111) Surface
- Article/chapterEnglish2009
Publisher, publication year, extent ...
- 2009-06-02
- Elsevier BV,2009
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-10321
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-10321URI
- https://doi.org/10.1007/s11434-009-0057-yDOI
Supplementary language notes
- Language:English
- Summary in:English
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Notes
- 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
Subject headings and genre
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- Au(111) surface; CO oxidation; Density functional theory; Reaction mechanism; Water activated
- Chemistry
- Kemi
Added entries (persons, corporate bodies, meetings, titles ...)
- Li, ZhenyuKTH,Teoretisk kemi(Swepub:kth)- (author)
- Luo, YiKTH,Teoretisk kemi(Swepub:kth)u126eitw (author)
- Yang, J. (author)
- KTHTeoretisk kemi (creator_code:org_t)
Related titles
- In:Chinese Science Bulletin: Elsevier BV54:11, s. 1973-19771001-65381861-95412095-92732095-9281
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