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DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores: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. ArayFuentes:scopusDensity functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces
ArticleAbstract: A periodic density functional approach has been used in order to explore the interaction of NO withPalabras claves:Au, BaO(1 0 0), DFT calculations, NO, Oxygen vacanciesAutores:Añez R., Bastardo A., David Santiago Coll, Garcia B., Sierraalta A.Fuentes:scopusFirst-principles study of oxygen and aluminum defects in β-Si <inf>3</inf>N<inf>4</inf>: Compensation and charge trapping
ArticleAbstract: Formation energies for oxygen and aluminum defects in hexagonal silicon nitride (β-Si3N4) were calcuPalabras claves:Al defects, Charge transitions, Charge traps, Oxygen defects, Silicon clusters, Silicon nitridesAutores: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.Fuentes:scopusNew theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO-11 molecular sieve
ArticleAbstract: ONIOM(DFT:PM3) calculations were carried out to investigate and characterize possible acid sites ofPalabras claves:acid sites, Adsorption, ONIOM, SAPO-11, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusOptimal pre-sulfidation of the β-Mo<inf>2</inf>C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study
ArticleAbstract: A DFT study of the presulfidation conditions of the (001) Mo2C surface was performed in this work. FPalabras claves:chlorobencene, DFT, Electrostatic potential, HDC, Molybdenum carbide, presulfidationAutores:Añez R., Bastardo A., David Santiago Coll, Rodríguez J.A., Velásquez M.Fuentes:scopusPeriodic DFT study of Ti deposition on defective Si(1 0 0) surfaces
ArticleAbstract: Defective Si(1 0 0) surfaces have been used with the aim to explore from a theoretical point of viewPalabras claves:Defective surface, DFT calculations, Si(1 0 0), Ti depositionAutores:Añez R., Bastardo A., David Santiago Coll, Díaz L., Sierraalta A.Fuentes:scopusPeriodic DFT study of water adsorption on m-WO<inf>3</inf>(001), m-WO<inf>3</inf>(100), h-WO<inf>3</inf>(001) and h-WO<inf>3</inf>(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces
ArticleAbstract: Water adsorption on the (001) and (100) surfaces of monoclinic and hexagonal WO3 was studied using aPalabras claves:Adsorption, DFT, Hexagonal WO 3, Monoclinic WO 3, OH groups, WATERAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Sierraalta A.Fuentes:scopusUnraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni<inf>2</inf>P under Hydrodesulfurization Reaction Conditions: A DFT Study
ArticleAbstract: There is experimental evidence that the actual active phase of the Ni2P catalyst under hydrodesulfurPalabras claves:Autores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusStudy of temperature and ligand flexibility effects on coordination polymer formation from cyclobutanetetracarboxylic acid
ArticleAbstract: Three new coordination polymers based on the combination of rctt-1,2,3,4-cyclobutanetretracarboxylicPalabras claves:Autores:Añez R., Bello L., Bricẽo A., Edward E. Ávila, Escalona A., Gonzalez T., Mora A.J., Quintero M.Fuentes:googlescopus