Benzene adsorption on PtCo(1 1 1): A DFT study

Adsorption benzene on PtCo(1 1 1) surface at low coverage is investigated using density functional theory calculations. We have investigated the PtCo FCT alloy surface with a uniform distribution and two benzene orientation on the surface. It was found that the most favorable site is a Co Co bridge with an adsorption energy of −0.37 eV. A large buckling for the first Co and Pt atoms on the surface layers and a 17?30◦ H-tilt angles are found. The bonding analysis indicates that C C and C H bonding increase while Pt Pt, Co Co and Pt Co decrease 13.2, 73 and 33%, respectively, after adsorption benzene. The vibrational frequencies of adsorbed benzene were also calculated.

Palabras clave: BENZENE ADSORPTION , 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/11336/2057

URL: http://www.sciencedirect.com/science/article/pii/S016943321300799X

DOI: http://dx.doi.org/10.1016/j.apsusc.2013.04.095

Colecciones

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

Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR

Citación

Bechthold, Pablo Ignacio; Ardenghi, Juan Sebastian; Cardoso Schwindt, Virginia Araceli; Gonzalez, Estela Andrea; Jasen, Paula Verónica; et al.; Benzene adsorption on PtCo(1 1 1): A DFT study; Elsevier Science; Applied Surface Science; 282; 1-10-2013; 17-24

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