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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: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:scopus