Reaction mechanism of methanol decomposition on Pt‐based model catalysts: A theoretical study |
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| Authors: | Cui‐Yu Niu Jiao Jiao Bin Xing Gui‐Chang Wang Xian‐He Bu |
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| Institution: | 1. Department of Chemistry, Nankai University, Tianjin 300071, People's Republic of China;2. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China |
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| Abstract: | The decomposition mechanisms of methanol on five different Pt surfaces, the flat surface of Pt(111), Pt‐defect, Pt‐step, Pt(110)(1 × 1), and Pt(110)(2 × 1), have been studied with the DFT‐GGA method using the repeated slab model. The adsorption energies under the most stable configuration of the possible species and the activation energy barriers of the possible elementary reactions involved are obtained in this work. Through systematic calculations for the reaction mechanism of methanol decomposition on these surfaces, we found that such a reaction shows the same reaction mechanism on these Pt‐based model catalysts, that is, the final products are all H (Hads) and CO (COads) via O? H bond breaking in methanol and C? H bond scission in methoxy. These results are in general agreement with the previous experimental observations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010. |
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| Keywords: | methanol decomposition Pt(111) Pt‐defect Pt‐step Pt(110)(1 × 1) Pt(110)(2 × 1) reaction mechanism structure‐insensitivity density‐functional theory slab model |
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