| Dehydrogenation of methanol on Pd(100): comparison with the results of Pd(111). | |
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MedLine Citation:
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PMID: 20485803 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Dehydrogenation of methanol on Pd(100) is systematically investigated using self-consistent periodic density functional theory. The theoretical results are compared with those of the same reaction on Pd(111) published very recently [J. Phys. Chem. C, 2009, 113, 4188-4197]. Switching from (111) to (100), adsorptions are strengthened for most species except for CHO, CO and H at hollow sites. Moreover, Pd(100) affords relatively low energy barriers and higher rate constants for most elementary dehydrogenation steps as well as smaller desorption rates for the saturated adsorbates (methanol and formaldehyde), suggesting that the more open Pd surface indeed possesses the higher activity and selectivity for the complete dehydrogenation of methanol. At lower temperatures (e.g., 250 K), Pd(100) affords the same dehydrogenation path as Pd(111) for methanol, which is unchanged on the latter surface at both lower and higher temperatures; whereas at the typical steam re-forming (MSR) temperature (500 K), the path on Pd(100), i.e., CH(3)OH --> CH(3)O and/or CH(2)OH --> CH(2)O --> CHO --> CO, is different from the situation of Pd(111). In both cases, the initial bond scission process constitutes the rate-determining step. |
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Authors:
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Ruibin Jiang; Wenyue Guo; Ming Li; Xiaoqing Lu; Jianye Yuan; Honghong Shan |
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Publication Detail:
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Type: Journal Article Date: 2010-05-19 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: 12 ISSN: 1463-9084 ISO Abbreviation: Phys Chem Chem Phys Publication Date: 2010 Jul |
Date Detail:
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Created Date: 2010-07-08 Completed Date: 2010-10-08 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: England |
Other Details:
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Languages: eng Pagination: 7794-803 Citation Subset: - |
Affiliation:
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College of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, PR China. |
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