| Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value. | |
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MedLine Citation:
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PMID: 22468882 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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With a density functional theory method, we studied computationally the size dependence of adsorption properties of metal nanoparticles for CO as a probe on Pd(n) clusters with n = 13-116 atoms. For large particles, the values slowly decrease with cluster size from the asymptotic value for an (ideal) infinite surface. For clusters of 13-25 atoms, starting well above the asymptotic value, the adsorption energies drop quite steeply with increasing cluster size. These opposite trends meet in an intermediate size range, for clusters of 30-50 atoms, yielding the lowest adsorption energies. These computational results help to resolve a controversy on the size-dependent behavior of adsorption energies of metal nanoparticles. |
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Authors:
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Ilya V Yudanov; Alexander Genest; Swetlana Schauermann; Hans-Joachim Freund; Notker Rösch |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-2 |
Journal Detail:
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Title: Nano letters Volume: - ISSN: 1530-6992 ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-3 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101088070 Medline TA: Nano Lett Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department Chemie and Catalysis Research Center, Technische Universität München , 85747 Garching, Germany. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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