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...
| 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: |
| id |
I19-R120-10915-116683 |
|---|---|
| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Química PM3 DFT methane graphite adsorption |
| spellingShingle |
Química PM3 DFT methane graphite adsorption Albesa, Alberto Gustavo Vicente, José Luis Theoretical study of methane adsorption on graphite |
| topic_facet |
Química PM3 DFT methane graphite adsorption |
| description |
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. |
| format |
Articulo Articulo |
| author |
Albesa, Alberto Gustavo Vicente, José Luis |
| author_facet |
Albesa, Alberto Gustavo Vicente, José Luis |
| author_sort |
Albesa, Alberto Gustavo |
| title |
Theoretical study of methane adsorption on graphite |
| title_short |
Theoretical study of methane adsorption on graphite |
| title_full |
Theoretical study of methane adsorption on graphite |
| title_fullStr |
Theoretical study of methane adsorption on graphite |
| title_full_unstemmed |
Theoretical study of methane adsorption on graphite |
| title_sort |
theoretical study of methane adsorption on graphite |
| publishDate |
2007 |
| url |
http://sedici.unlp.edu.ar/handle/10915/116683 https://www.aqa.org.ar/images/anales/pdf9512/9512art7.pdf |
| work_keys_str_mv |
AT albesaalbertogustavo theoreticalstudyofmethaneadsorptionongraphite AT vicentejoseluis theoreticalstudyofmethaneadsorptionongraphite |
| bdutipo_str |
Repositorios |
| _version_ |
1764820446345166848 |