Initial Decomposition of Methanol and Water on In2O3（110）： A Periodic DFT Study
Pure In2O3 is considered as an efficient methanol steam reforming catalyst. Despite of several studies in the past decades, the mechanism of MSR on In2O3 is still not fully understood. In this work, a periodic density functional theory study of the initial dissociation of methanol and water over the...
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| Published in | 中国化学：英文版 Vol. 30; no. 9; pp. 2036 - 2040 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2012
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1001-604X 1614-7065 |
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| Summary: | Pure In2O3 is considered as an efficient methanol steam reforming catalyst. Despite of several studies in the past decades, the mechanism of MSR on In2O3 is still not fully understood. In this work, a periodic density functional theory study of the initial dissociation of methanol and water over the In2O3 （110） surface is presented. The activation energy barriers and thermochemistry for several elementary steps are reported. It is found that the energy barri- ers for O--H bond cleavage of both CH3OH and H20 to produce CH30 and OH species at a surface ln-O pair site are very low, indicating that In2O3 （110） can facilely catalyze these two important processes at low temperatures. In addition, the subsequent dehydrogenation of CH30 to CH20 is also found to proceed with a low barrier. |
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| Bibliography: | Lin, Sen Xie, Daiqian （a Research Institute of Photocatalysis, Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou, Fujian 350002, China b Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, Jiangsu 210093, China） DFT, methanol, water, decomposition, In2O3 （110） 31-1547/O6 Pure In2O3 is considered as an efficient methanol steam reforming catalyst. Despite of several studies in the past decades, the mechanism of MSR on In2O3 is still not fully understood. In this work, a periodic density functional theory study of the initial dissociation of methanol and water over the In2O3 （110） surface is presented. The activation energy barriers and thermochemistry for several elementary steps are reported. It is found that the energy barri- ers for O--H bond cleavage of both CH3OH and H20 to produce CH30 and OH species at a surface ln-O pair site are very low, indicating that In2O3 （110） can facilely catalyze these two important processes at low temperatures. In addition, the subsequent dehydrogenation of CH30 to CH20 is also found to proceed with a low barrier. |
| ISSN: | 1001-604X 1614-7065 |