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arXiv:1804.07631 (cond-mat)
[Submitted on 20 Apr 2018]

Title:Ethanol chemisorption on core-shell Pt-nanoparticles: an ab-initio study

Authors:Vagner A. Rigo, Caetano R. Miranda, Francesca Baletto
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Abstract:By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shape of 55 atoms with a Pt outermost layer over a M core with M=Ag,Pd,Ni. With respect to nanofilms with equivalent composition, there is an increse of the ethanol binding energy. This is not merely due to observed shortening of the Pt-O distance but depends on the nanoparticle distortion after ethanol adsorption. This geometrical distortion within the nanoparticle can be interpreted as a radial breathing, which is sensitive to the adsortion site, identified by the O-anchor point and the relative positions of the ethyl group. More interestingly, being core-dependent -larger in Pd@Pt and smaller in Ni@Pt-, it relates to an effective electron transfer from ethanol and the M-core towards the Pt-shell. On the view of this new analysis, Pd@Pt nanoalloys show the most promissing features for ethanol oxidation.
Subjects: Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:1804.07631 [cond-mat.mtrl-sci]
  (or arXiv:1804.07631v1 [cond-mat.mtrl-sci] for this version)
  https://doi.org/10.48550/arXiv.1804.07631
Related DOI: https://doi.org/10.1140/epjb/e2018-90241-3

Submission history

From: Vagner Rigo [view email]
[v1] Fri, 20 Apr 2018 14:15:41 UTC (315 KB)
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