Simulation of Methane Oxidation on Pt Full article
Journal |
Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690 |
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Output data | Year: 2007, Volume: 126, Number: 23, Pages: 234705 Pages count : 6 DOI: 10.1063/1.2743403 | ||||
Tags | Chemisorption; Computer simulation; Oxidation; Phase transitions; Platinum; Reaction kinetics | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Chalmers University of Technology |
Abstract:
The authors present a generic model of CH4CH4 oxidation on Pt with the emphasis on the role of surface-oxide formation. The latter process is treated in terms of the theory of first-order phase transitions. The corresponding Monte Carlo simulations indicate that the surface-oxide formation may result in stepwise features in the reaction kinetics. Specifically, with increasing CH4CH4 pressure and/or decreasing O2O2 pressure, the model predicts a sharp transition from a low-reactive state with the surface completely covered by oxide to a high-reactive state with the surface covered by chemisorbed oxygen. In the former case, the reaction is first order in CH4CH4 and zero order in O2O2. In the latter case, both reaction orders are positive. All these findings help in interpreting available experiments.
Cite:
Zhdanov V.P.
, Carlsson P.-A.
, Kasemo B.
Simulation of Methane Oxidation on Pt
Journal of Chemical Physics. 2007. V.126. N23. P.234705. DOI: 10.1063/1.2743403 WOS Scopus РИНЦ
Simulation of Methane Oxidation on Pt
Journal of Chemical Physics. 2007. V.126. N23. P.234705. DOI: 10.1063/1.2743403 WOS Scopus РИНЦ
Files:
Full text from publisher
Dates:
Submitted: | Mar 12, 2007 |
Accepted: | Apr 25, 2007 |
Published online: | Jun 18, 2007 |
Published print: | Jun 21, 2007 |
Identifiers:
Web of science | WOS:000247469100037 |
Scopus | 2-s2.0-34547281302 |
Elibrary | 13550870 |
Chemical Abstracts | 2007:719177 |
Chemical Abstracts (print) | 147:308928 |
OpenAlex | W1968358945 |