Documentos de Vega D. | REDI

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Objetivos de Desarrollo Sostenible: "ODS 7: Energía asequible y no contaminante"

Subtipo de publicación

Publisher

Journal of Physical Chemistry B(3)

Journal of Computational Methods in Sciences and Engineering(2)

Angewandte Chemie - International Edition(1)

Journal of Physical Chemistry C(1)

Surface Science(1)

Área temáticas

Química física(8)

Química inorgánica(8)

Química orgánica(3)

Ingeniería y operaciones afines(2)

Química analítica(2)

Área de conocimiento

Ciencia de materiales(8)

Química física(2)

Electroquímica(1)

Nanopartícula(1)

Objetivos de Desarrollo Sostenible

ODS 12: Producción y consumo responsables(9)

ODS 9: Industria, innovación e infraestructura(9)

Año de Publicación

Origen

Palabras Claves

Atoms in molecules(2)

Hydrodesulfurization(2)

density functional theory(2)

Active sites on surfaces(1)

Atoms in molecules theory(1)

Atoms in Molecules Theory for Exploring the Nature of the Active Sites on Surfaces

Palabras claves:

Active sites on surfaces, Atoms in molecules, Quantum Theorie, Solid state, Structure of hydrodesulfurization MoS2 catalysts, surfaces, Three-dimensional grid

Rodríguez J.A., Vega D., Yosslen R. Aray

Atoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk

Abstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describ

Palabras claves:

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

Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., 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

Adsorption of thiophene on the RuS <inf>2</inf> (100) and (111) surfaces: A Laplacian of the electronic charge density study

Abstract: To study the effect of the surface Ru sulfur coordination number and of the surface S-H and Ru-H spe

Palabras claves:

Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Rosillo F., 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

First-principles study of the nature of small nickel sulfide particles

Abstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a b

Palabras claves:

Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particles

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

Laplacian of the electronic charge density and heat of adsorption of O<inf>2</inf> and CO molecules on 3d transition metals

Abstract: A topological analysis of the Laplacian of the electronic charge density of bulk 3d transition metal

Palabras claves:

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

Theoretical study of the CO adsorption on the (100) surface of the face-centered cubic d-block transition metals

Abstract: The interaction of a CO molecule with the (100) surface of the fcc d-block transition metals is anal

Palabras claves:

Rivero J., Rodríguez J.A., Vega D., Yosslen R. Aray