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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.

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.

Physical chemistry chemical physics : PCCP (2013-02-21)
Sai Duan, Yong-Fei Ji, Ping-Ping Fang, Yan-Xia Chen, Xin Xu, Yi Luo, Zhong-Qun Tian
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.

MATERIALS
Product Number
Brand
Product Description

Supelco
Calcium formate, Standard for quantitative NMR, TraceCERT®, Manufactured by: Sigma-Aldrich Production GmbH, Switzerland
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Ammonium formate, ≥99.995% trace metals basis
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Ammonium formate, BioUltra, ≥99.0% (calc. based on dry substance, NT)
Supelco
Ammonium formate, eluent additive for LC-MS, LiChropur, ≥99.0%
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Thallium(I) formate, 97%
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Cesium formate, 98%
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Calcium formate, BioUltra, ≥99.0% (T)
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Ammonium formate, reagent grade, 97%
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Sodium formate-13C, 99 atom % 13C
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Sodium formate, 99.998% trace metals basis
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Formic acid, ≥95%, FCC, FG
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Formic acid solution, BioUltra, 1.0 M in H2O
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Ammonium formate solution, BioUltra, 10 M in H2O
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Potassium formate, ReagentPlus®, 99%
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Potassium formate, BioUltra, ≥99.0% (NT)
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Sodium formate, BioUltra, ≥99.0% (NT)
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Sodium formate, reagent grade, 97%
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Formic acid, ACS reagent, ≥96%
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Formic acid, puriss., meets analytical specifications of DAC, FCC, 98.0-100%
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Sodium formate, ACS reagent, ≥99.0%
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Formic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., ≥98%
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