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Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6994-9802
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2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 13, 4625-4633 p.Article in journal (Refereed) Published
Abstract [en]

Local structures and adsorption energies of a formic acid molecule and its decomposed intermediates (H, O, OH, CO, HCOO, and COOH) on highly electrocatalytically active mushroom-like Au-core@Pd-shell@Pt-cluster nanoparticles with two atomic layers of the Pd shell and stoichiometric Pt coverage of around half-monolayer (Au@2 ML Pd@0.5 ML Pt) have been investigated by first principles calculations. The adsorption sites at the center (far away from the Pt cluster) and the edge (close to the Pt cluster) are considered and compared. Significant repulsive interaction between the edge sites and CO is observed. The calculated potential energy surfaces demonstrate that, with respect to the center sites, the CO2 pathway is considerably promoted in the edge area. Our results reveal that the unique edge structure of the Pt cluster is responsible for the experimentally observed high electrocatalytic activity of the Au@Pd@Pt nanoparticles toward formic acid oxidation. Such microscopic understanding should be useful for the design of new electrochemical catalysts.

Place, publisher, year, edition, pages
2013. Vol. 15, no 13, 4625-4633 p.
Keyword [en]
Brillouin-Zone Integrations, Finding Saddle-Points, Minimum Energy Paths, Elastic Band Method, Fuel-Cell, Oxygen Reduction, Ab-Initio, Electron Diffraction, Epitaxial-Growth, Electrooxidation
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-120360DOI: 10.1039/c3cp44053bISI: 000315649500021ScopusID: 2-s2.0-84874877252OAI: diva2:614562

QC 20130405

Available from: 2013-04-05 Created: 2013-04-04 Last updated: 2013-04-05Bibliographically approved

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Duan, SaiJi, Yong-FeiLuo, Yi
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