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    题名: A density functional theory study of carbon monoxide oxidation on the Cu3Pt(111) alloy surface : Comparison with the reactions on Pt(111) and Cu(111)
    作者: Zhang, C. J.;Baxter, R. J.;Hu, P.;Alavi, A.;李明憲;Lee, M. H.
    贡献者: 淡江大學物理學系
    日期: 2001-09-15
    上传时间: 2009-12-31 10:24:27 (UTC+8)
    出版者: American Institute of Physics (AIP)
    摘要: Alloying metals is often used as an effective way to enhance the reactivity of surfaces. Aiming to shed light on the effect of alloying on reaction mechanisms, we carry out a comparative study of CO oxidation on Cu3Pt~111!, Pt~111!, and Cu~111! by means of density functional theory calculations.
    Alloying effects on the bonding sites and bonding energies of adsorbates, and the reaction pathways are investigated. It is shown that CO preferentially adsorbs on an atop site of Pt and O preferentially adsorbs on a fcc hollow site of three Cu atoms on Cu3Pt~111!. It is also found that the adsorption energies of CO ~or Oa) decreases on Pt ~or Cu! on the alloy surface with respect to those on pure metals. More importantly, having identified the transition states for CO oxidation on those three surfaces, we found an interesting trend for the reaction barrier on the three surfaces. Similar to the adsorption energies, the reaction barrier on Cu3Pt possesses an intermediate value of those on pure Pt and Cu metals. The physical origin of these results has been analyzed in detail.
    關聯: Journal of chemical physics 115(11), pp.5272-5277
    DOI: 10.1063/1.1395626
    显示于类别:[物理學系暨研究所] 期刊論文


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