Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4733984
Keywords
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Funding
- Portuguese Fundacao para a Ciencia e Tecnologia (FCT)
- FEDER
- Programme Ciencia [PEst-C/EQB/LA0006/2011, PEst-C/CTM/LA0011/2011, PTDC/QUI-QUI/117439/2010]
- Programa COMPETE
- Spanish MICINN [FIS2008-02238]
- Generalitat de Catalunya [2009SGR1041, XRQTC]
- FCT [SFRH/BPD/64566/2009]
- Fundo Social Europeu (FSE)
- ICREA
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Size and structure effects on the homolytic water dissociation reaction mediated by Pt nanoparticles have been investigated through density functional theory calculations carried out on a series of cubooctahedral Pt-n nanoparticles of increasing sizes (n = 13, 19, 38, 55, 79, and 140). Water adsorption energy is not significantly influenced by the nanoparticle size. However, activation energy barrier strongly depends on the particle size. In general, the activation energy barrier increases with nanoparticles size, varying from 0.30 eV for Pt-19 to 0.70 eV for Pt-140. For the largest particle the calculated barrier is very close to that predicted for water dissociation on Pt(111) (0.78 eV) even though the reaction mediated by the Pt nanoparticles involves adsorption sites not present on the extended surface. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4733984]
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