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

被引：6
作者：
Kuang, Xiangjun [1 ,2 ]
Wang, Xinqiang [2 ]
Liu, Gaobin [2 ]
机构：
[1] SW Univ Sci & Technol, Sch Sci, Mianyang 621010, Sichuan, Peoples R China
[2] Chongqing Univ, Coll Phys, Chongqing 400044, Peoples R China
来源：
EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS | 2012年 / 60卷 / 03期
关键词：
PT/AU BIMETALLIC CLUSTERS; SMALL AU CLUSTERS; AB-INITIO; ELECTRONIC-PROPERTIES; PT-AU; NANOPARTICLE CATALYSTS; BINARY CLUSTERS; GROUND-STATES; CO; MOLECULES;
D O I：
10.1051/epjap/2012120131
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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 (GCA) 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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页数：9
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