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  Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value

Yudanov, l. V., Genest, A., Schauermann, S., Freund, H.-J., & Rösch, N. (2012). Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value. Nano Letters, 12(4), 2134-2139. doi:10.1021/nl300515z.

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 Creators:
Yudanov, llya V.1, 2, Author
Genest, Alexander1, Author
Schauermann, Swetlana3, Author           
Freund, Hans-Joachim3, Author           
Rösch, Notker4, Author
Affiliations:
1Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany, ou_persistent22              
2Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk, Russia, ou_persistent22              
3Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
4 Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore, ou_persistent22              

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Free keywords: Nanocatalysts; nanoparticles; palladium; density functional calculations
 Abstract: 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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Language(s): eng - English
 Dates: 2012-02-072012-03-272012-04-022012-04-11
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/nl300515z
 Degree: -

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Title: Nano Letters
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 12 (4) Sequence Number: - Start / End Page: 2134 - 2139 Identifier: ISSN: 1530-6984
CoNE: https://pure.mpg.de/cone/journals/resource/110978984570403