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...
| Autores: | , , , , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2013 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/2057 |
| Acesso em linha: | http://hdl.handle.net/11336/2057 |
| Access Level: | acceso abierto |
| Palavra-chave: | BENZENE ADSORPTION DFT ELECTRONIC STRUCTURE PTCO https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Resumo: | 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. |
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