Theoretical Investigation of Methane’s Dehydrogen-Reforming with Supercritical Carbon Dioxide over Transition Metals (Pt,Rh,Ru)

A mechanism of the dehydrogen-reforming of methane with carbon dioxide over Pt, Rh and Ru under a supercritical condition was investigated by B3LYP/Lanl2dz and MP2 methods. Results show that the reforming reaction divided into six steps under the supercritical state, the rate-determining steps of th...

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Bibliographic Details
Published inApplied Mechanics and Materials Vol. 316-317; pp. 919 - 922
Main Authors Long, Wei, Hong, San Guo, Hu, Lin, Xu, Wen Yuan, Tang, Jing
Format Journal Article
LanguageEnglish
Published Zurich Trans Tech Publications Ltd 01.04.2013
Subjects
Mathane’s Dehydrogenation
Theoretical Calculation
CH4-CO2 Reforming
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Summary:A mechanism of the dehydrogen-reforming of methane with carbon dioxide over Pt, Rh and Ru under a supercritical condition was investigated by B3LYP/Lanl2dz and MP2 methods. Results show that the reforming reaction divided into six steps under the supercritical state, the rate-determining steps of the reaction over the different transition metals were not the same. Dehydrogenation plays a significant role pin the process of reforming reaction. For Pt, Rh and Ru, the easiest step is the same-step 1. All of the other steps were exothermic reactions. The process of reaction over Pt, Rh and Ru were similar with the reaction over Ni. For Pt, the CO2 Specific activities of four kinds of the transition metals were in the order: Pt>Rh>Ru.
Bibliography:Selected, peer reviewed papers from the 2013 International Conference on Energy Engineering and Environmental Engineering (ICEEEE 2013), January 18-19, 2013, Hangzhou, China
ISBN:9783037856833
3037856831
ISSN:1660-9336
1662-7482
1662-7482
DOI:10.4028/www.scientific.net/AMM.316-317.919