Catalytic reduction of N2O by CO over PtlAum- clusters:A first-principles study

doi:10.1088/1674-1056/24/9/098201

Abstract Based on the density functional theory, we investigate negatively charged clusters Pt_lAu_m^- (l+m=4), which show significant catalytic properties in the simultaneous removal of N₂O and CO. We find that in these clusters, the platinum atom acts as the adsorption center for N₂O, the gold and Pt atoms act as electron donors during the reaction, and the charge transfers from the bimetallic cluster to the N₂O molecule. As the proportion of Au in the cluster increases, the d band center shifts down further away from the Fermi level, meanwhile more charge is transferred to the N₂O molecule, resulting in weaker N-O bond strength. Therefore bimetallic cluster PtAu₃^- shows better catalytic properties than the other clusters, especially pure Pt₄^- and Au₄^- clusters. This means that there is a synergetic effect between the Pt and Au atoms in the negatively charged bimetallic clusters. Our results help to reveal the mechanism of Pt_lAu_m^- bimetallic clusters as excellent catalysts.

Keywords: bimetallic cluster translate state catalytic property potential energy surface

Received: 08 April 2015
Revised: 27 May 2015
Accepted manuscript online:

PACS:	82.33.Hk	(Reactions on clusters)
	36.40.Cg	(Electronic and magnetic properties of clusters)
	31.15.ve	(Electron correlation calculations for atoms and ions: ground state)

Fund: Project supported by the National Natural Science Foundation of China (Grants Nos. 10804058, 11174164, and 11275100), the Science Foundation of Zhejiang Province, China (Grant No. Y607546), and the K. C. Wong Magna Foundation in Ningbo University, China.

Corresponding Authors: Wei Shi-Hao
E-mail: weishihao@nbu.edu.cn

Cite this article:

Mi Hong (米鸿), Wei Shi-Hao (韦世豪), Duan Xiang-Mei (段香梅), Pan Xiao-Yin (潘孝胤) Catalytic reduction of N₂O by CO over Pt_lAu_m^- clusters:A first-principles study 2015 Chin. Phys. B 24 098201

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Catalytic reduction of N2O by CO over PtlAum- clusters:A first-principles study

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Catalytic reduction of N₂O by CO over Pt_lAu_m^- clusters:A first-principles study