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

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 -1.62 eV. The calculations indicate a CO molecule with a ∼4 tilt angle with the normal to the surface. The most important bond is PtC CO , 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.

Palabras clave: BENZENE , CO , DFT , ELECTRONIC STRUCTURE , PTCO

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Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)

Identificadores

URI: http://hdl.handle.net/11336/2058

URL: http://www.sciencedirect.com/science/article/pii/S0169433213021004

DOI: http://dx.doi.org/10.1016/j.apsusc.2013.11.023

Colecciones

Articulos(CCT - BAHIA BLANCA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - BAHIA BLANCA

Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR

Citación

Orazi, Valeria; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Pronsato, Maria Estela; et al.; DFT study of benzene and CO co-adsorption on PtCo(1 1 1); Elsevier Science; Applied Surface Science; 289; 19-1-2014; 502-510

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