Documentos de Añez R. | REDI

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Filtros aplicados

Año de Publicación: "2014"

Subtipo de publicación

Publisher

Applied Surface Science(1)

Computational Materials Science(1)

Journal of Computational Methods in Sciences and Engineering(1)

Área temáticas

Química física(3)

Ingeniería y operaciones afines(2)

Química inorgánica(2)

Mineralogía(1)

Área de conocimiento

Ciencia de materiales(3)

Química teórica(2)

Ingeniería química(1)

Teoría del funcional de la densidad(1)

Origen

Palabras Claves

Charge transitions(1)

Charge traps(1)

DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene

Abstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechlo

Palabras claves:

chlorobenzene, DFT, HDC, Molybdenum carbides, presulphiding

Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., Yosslen R. Aray

Density functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces

Abstract: A periodic density functional approach has been used in order to explore the interaction of NO with

Palabras claves:

Au, BaO(1 0 0), DFT calculations, NO, Oxygen vacancies

Añez R., Bastardo A., David Santiago Coll, Garcia B., Sierraalta A.

First-principles study of oxygen and aluminum defects in β-Si <inf>3</inf>N<inf>4</inf>: Compensation and charge trapping

Abstract: Formation energies for oxygen and aluminum defects in hexagonal silicon nitride (β-Si3N4) were calcu

Palabras claves:

Al defects, Charge transitions, Charge traps, Oxygen defects, Silicon clusters, Silicon nitrides

Añez R., Arreghini A., Beyer V., Breuil L., Czernohorsky M., David Santiago Coll, Degraeve R., Elliott S.D., Grillo M.E., Rodríguez J.A., Shariq A., Suhane A.