MCSCF-CAS calculation of the charge topology of model oxygen adsorption sites in MgO and LiO
Abstract:
It was found that the topology of the Laplacian of the molecular charge distribution can be used in the evaluation of the reactivity of model active sites such as those involved in the gas phase H abstraction from CH<inf>4</inf> by MgO and LiO molecules. The improvement of the catalytic activity of the surfaces of these solid oxides based in this result is also discussed.
Año de publicación:
1993
Keywords:
Fuente:
scopusTipo de documento:
Article
Estado:
Acceso restringido
Áreas de conocimiento:
- Química teórica
- Química teórica
- Química teórica
Áreas temáticas de Dewey:
- Química física
- Química analítica
Procesado con IAObjetivos de Desarrollo Sostenible:
- ODS 9: Industria, innovación e infraestructura
- ODS 12: Producción y consumo responsables
- ODS 7: Energía asequible y no contaminante
Procesado con IA