DFT study of benzene and CO co-adsorption on PtCo(1 1 1)

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• 作者：V. Orazi ; J.S. Ardenghi ; P. Bechthold ; P.V. Jasen ; M.E. Pronsato ; E.A. Gonz谩lez
• 关键词：DFT ; PtCo ; Benzene ; CO ; Electronic structure
• 刊名：Applied Surface Science
• 出版年：15 January, 2014
• 年：2014
• 卷：289
• 期：Complete
• 页码：502-510
• 全文大小：2206 K

文摘

Co-adsorption of benzene and CO on PtCo(1 1 1) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is 鈭?.62 eV. The calculations indicate a CO molecule with a 鈭?掳 tilt angle with the normal to the surface. The most important bond is Ptscript>script>C<sub>COsub>, as revealed by overlap population analysis. A very small CO-benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed.