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...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/2058 |
| Acceso en línea: | http://hdl.handle.net/11336/2058 |
| Access Level: | acceso abierto |
| Palabra clave: | BENZENE CO DFT ELECTRONIC STRUCTURE PTCO https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
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