https://doi.org/10.1051/epjap/2012120131
A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters
1
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: xkdkxj@yahoo.com.cn
Received:
7
April
2012
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
