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- Title
A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters.
- Authors
Kuang, Xiangjun; Wang, Xinqiang; Liu, Gaobin
- 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.
- Subjects
CARBON monoxide; DENSITY functionals; ADSORPTION (Chemistry); PLATINUM; DOPED semiconductors; GENERALIZATION; ELECTRONIC structure
- Publication
European Physical Journal - Applied Physics, 2012, Vol 60, Issue 3, pN.PAG
- ISSN
1286-0042
- Publication type
Article
- DOI
10.1051/epjap/2012120131