Physical Chemistry Chemical Physics 2013-04-07

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.

Sai Duan, Yong-Fei Ji, Ping-Ping Fang, Yan-Xia Chen, Xin Xu, Yi Luo, Zhong-Qun Tian

文献索引：Phys. Chem. Chem. Phys. 15(13) , 4625-33, (2013)

全文：HTML全文

摘要

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.

相关化合物

  • 甲酸
  • 甲酸钠
  • 甲酸铵
  • 甲酸锂
  • 甲酸钾
  • 甲酸镁
  • 甲酸钠-13C
  • 甲酸铯 一水合物
  • 甲酸钙

相关文献：

Neuroprotective effect of modified Chungsimyeolda-tang, a traditional Korean herbal formula, via autophagy induction in models of Parkinson's disease.

2015-01-15

[J. Ethnopharmacol. 159 , 93-101, (2014)]

Biomolecular imaging with a C60-SIMS/MALDI dual ion source hybrid mass spectrometer: instrumentation, matrix enhancement, and single cell analysis.

2014-11-01

[J. Am. Soc. Mass Spectrom. 25(11) , 1897-907, (2014)]

Methionine oxidation accelerates the aggregation and enhances the neurotoxicity of the D178N variant of the human prion protein.

2014-12-01

[Biochim. Biophys. Acta 1842(12 Pt A) , 2345-56, (2014)]

Quantification of furanic derivatives in fortified wines by a highly sensitive and ultrafast analytical strategy based on digitally controlled microextraction by packed sorbent combined with ultrahigh pressure liquid chromatography.

2015-02-13

[J. Chromatogr. A. 1381 , 54-63, (2015)]

Silencing urease: a key evolutionary step that facilitated the adaptation of Yersinia pestis to the flea-borne transmission route.

2014-12-30

[Proc. Natl. Acad. Sci. U. S. A. 111(52) , 18709-14, (2014)]

更多文献...