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A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters

Published online by Cambridge University Press:  03 December 2012

Xiangjun Kuang ,
Xinqiang Wang  and
Gaobin Liu
Xiangjun Kuang*
Affiliation:
School of Science, Southwest University of Science and Technology, Mianyang, Sichuan 621010, P.R. China College of Physics, Chongqing University, Chongqing 400044, P.R. China
Xinqiang Wang
Affiliation:
College of Physics, Chongqing University, Chongqing 400044, P.R. China
Gaobin Liu
Affiliation:
College of Physics, Chongqing University, Chongqing 400044, P.R. China
*
ae-mail: xkdkxj@yahoo.com.cn
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Abstract

An all-electron scalar relativistic (AER) calculation on AunPtCO (n = 1–12) clusters had been performed using density functional theory (DFT) with the generalized gradient approximation (GGA) at Perdew-Wang 91 (PW91) exchange-correlation functional level. The CO molecule prefers to be adsorbed on Pt in AunPt (n = 1–12) clusters. The introduction of impurity Pt strengthens the adsorption toward CO molecule and then promotes the reactivity enhancement of CO molecule. The CO molecule is also more favorable to be adsorbed by the even-numbered AunPt clusters with closed-shell electronic structure.

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Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 60 , Issue 3 , December 2012 , 31301
Copyright
© EDP Sciences, 2012

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