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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: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:scopus