Theoretical study of methane adsorption on graphite
In the present contribution, we performed PM3 semi – empirical and DFT calculations of increasing numbers of adsorbed methane molecules on a planar polyaromatic substrate, which mimics a graphene plane. In this way we attempt to describe low coverage methane adsorption on a graphite surface. Results...
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2007
|
| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/116683 https://www.aqa.org.ar/images/anales/pdf9512/9512art7.pdf |
| Aporte de: |
| Sumario: | In the present contribution, we performed PM3 semi – empirical and DFT calculations of increasing numbers of adsorbed methane molecules on a planar polyaromatic substrate, which mimics a graphene plane. In this way we attempt to describe low coverage methane adsorption on a graphite surface. Results show a configuration change of adsorbed molecules from hexagonal to square array as the coverage increases; however methane molecules distance to the surface remains almost unchanged for PM3 and for DFT diminishes from 4.2 A for one molecule to 3.8. |
|---|