Eur. Phys. J. Appl. Phys.
Volume 60, Number 3, December 2012
|Number of page(s)||9|
|Section||Surfaces and Interfaces|
|Published online||03 December 2012|
A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters
School of Science, Southwest University of Science and Technology, Mianyang, Sichuan 621010, P.R. China
2 College of Physics, Chongqing University, Chongqing 400044, P.R. China
a e-mail: firstname.lastname@example.org
Revised: 11 August 2012
Accepted: 5 September 2012
Published online: 3 December 2012
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.
© EDP Sciences, 2012
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