Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potentia
Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studies of bilayer models of nonhydrogenated MoS2, CoMoS, and NiMoS phases have been performed. The QTAIM calculations have shown that for inactive catalysts, such as MoS2 and Ni3S2, the basins of the oute...
- Autores:
-
Aray, Yosslen
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2019
- Institución:
- Universidad de Ciencias Aplicadas y Ambientales U.D.C.A
- Repositorio:
- Repositorio Institucional UDCA
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udca.edu.co:11158/2065
- Acceso en línea:
- https://www.scopus.com/search/form.uri?display=basic
- Palabra clave:
- Molibdeno
Azufre
Nitrógeno
Teoría Cuántica
Amoníaco
Metales
Hidrodesulfuración
Catalizadores
Hydrodesulfurization
Catalysts
Hydrotreating catalysts
- Rights
- openAccess
- License
- Derechos Reservados - Universidad de Ciencias Aplicadas y Ambientales