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Density Functional ...
Density Functional Study on the Mechanism of CO Oxidation with Activated Water on O/Au(111) Surface
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- Zhang, Wenhua, 1981- (författare)
- KTH,Teoretisk kemi
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- Li, Zhenyu (författare)
- KTH,Teoretisk kemi
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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Yang, J. (författare)
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(creator_code:org_t)
- 2009-06-02
- 2009
- Engelska.
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Ingår i: Chinese Science Bulletin. - : Elsevier BV. - 1001-6538 .- 1861-9541 .- 2095-9273 .- 2095-9281. ; 54:11, s. 1973-1977
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Au(111) surface; CO oxidation; Density functional theory; Reaction mechanism; Water activated
- Chemistry
- Kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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