Documentos de Rodríguez J.A. | REDI

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Mostrando 6 resultados de: 6

Filtros aplicados

Área de conocimiento: "Catálisis"

Subtipo de publicación

Publisher

Journal of Molecular Catalysis A: Chemical(2)

Angewandte Chemie - International Edition(1)

Journal of Computational Methods in Sciences and Engineering(1)

Journal of Physical Chemistry B(1)

Journal of Physical Chemistry C(1)

Área temáticas

Química física(6)

Química inorgánica(4)

Química analítica(2)

Física aplicada(1)

Ingeniería y operaciones afines(1)

Área de conocimiento

Ciencia de materiales(6)

Electroquímica(1)

Ingeniería química(1)

Año de Publicación

Origen

Palabras Claves

Atoms in molecules theory(2)

Electrostatic potential(2)

Atoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites

Abstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network of

Palabras claves:

Atoms in molecules theory, density functional theory, Molybdenum sulfide catalyst

Rodríguez J.A., Yosslen R. Aray

Correlation of the topology of the electron density of pyrite-type transition metal sulfides with their catalytic activity in hydrodesulfurization

Palabras claves:

Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. Aray

First principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions

Abstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the G

Palabras claves:

Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. Aray

Nature of the Lewis acid sites on molybdenum and ruthenium sulfides: An electrostatic potential study

Abstract: The energy of formation and the Lewis acid strength of sulfur vacancies or coordinative unsaturated

Palabras claves:

Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. Aray

Nature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies

Abstract: The nature of the active sites on the NiMoS catalyst was explored using the combination of the atoms

Palabras claves:

Atoms in molecules theory, DFT, Electrostatic potential, HDS, NiMoS

Alba Beatriz Vidal, Coll S., Rodríguez J.A., Yosslen R. Aray

Optimal pre-sulfidation of the β-Mo<inf>2</inf>C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study

Abstract: A DFT study of the presulfidation conditions of the (001) Mo2C surface was performed in this work. F

Palabras claves:

chlorobencene, DFT, Electrostatic potential, HDC, Molybdenum carbide, presulfidation

Añez R., Bastardo A., David Santiago Coll, Rodríguez J.A., Velásquez M.