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Issue 13, 2013
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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

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Abstract

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.

Graphical abstract: 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

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Publication details

The article was received on 14 Nov 2012, accepted on 28 Jan 2013 and first published on 31 Jan 2013


Article type: Paper
DOI: 10.1039/C3CP44053B
Citation: Phys. Chem. Chem. Phys., 2013,15, 4625-4633
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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

    S. Duan, Y. Ji, P. Fang, Y. Chen, X. Xu, Y. Luo and Z. Tian, Phys. Chem. Chem. Phys., 2013, 15, 4625
    DOI: 10.1039/C3CP44053B

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