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

CORC > 厦门大学 > 化学化工－已发表论文

	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
	Duan, Sai ; Ji, Yong-Fei ; Fang, Ping-Ping ; Chen, Yan-Xia ; Xu, Xin ; Luo, Yi ; Tian, Zhong-Qun ; Xu X(徐昕) ; Tian ZQ(田中群)
刊名	http://dx.doi.org/10.1039/c3cp44053b
	2013
关键词	BRILLOUIN-ZONE INTEGRATIONS FINDING SADDLE-POINTS MINIMUM ENERGY PATHS ELASTIC BAND METHOD FUEL-CELL OXYGEN REDUCTION AB-INITIO ELECTRON DIFFRACTION EPITAXIAL-GROWTH ELECTROOXIDATION
英文摘要	National Natural Science Foundation of China [20620130427, 20925311]; National Basic Research Program of China [2009CB930703, 2010CB923300]; Goran Gustafsson Foundation for Research in Natural Sciences and Medicine; Swedish National Infrastructure for Computing (SNIC); 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.
语种	英语
出版者	ROYAL SOC CHEMISTRY
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88817]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Duan, Sai,Ji, Yong-Fei,Fang, Ping-Ping,et al. 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[J]. http://dx.doi.org/10.1039/c3cp44053b,2013.
APA	Duan, Sai.,Ji, Yong-Fei.,Fang, Ping-Ping.,Chen, Yan-Xia.,Xu, Xin.,...&田中群.(2013).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.http://dx.doi.org/10.1039/c3cp44053b.
MLA	Duan, Sai,et al."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".http://dx.doi.org/10.1039/c3cp44053b (2013).