First-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions

Yosslen Aray, Dick Zambrano, Mauricio H. Cornejo, Eduardo V. Ludeña, Peter Iza, Alba B. Vidal, David S. Coll, Doris M. Jímenez, Francisco Henriquez, Cecilia Paredes

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

14 Citas (Scopus)

Resumen

For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, density functional theory and first-principles surface thermodynamics calculations at hydrodesulfurization conditions have been performed. It was found that V, Co, and Ni promoters impart stabilization to the catalyst surfaces whereas Fe produces an opposite effect and renders the catalysts less stable. Catalyst structures corresponding to the fully Ni-promoted edge of the mixed Mo-Nb sulfide with a Mo3Nb2S10 composition and to the NbS2 V-promoted with 50% sulfur coverage forming S dimers are by far the most stable structures. The nature of the hydrodesulfurization active sites of both most stable monolayers were studied using reactivity predictors such as the electrostatic potential, the electronic localization function, and the Laplacian of the electronic density.

Idioma originalInglés
Páginas (desde-hasta)27823-27832
Número de páginas10
PublicaciónJournal of Physical Chemistry C
Volumen118
N.º48
DOI
EstadoPublicada - 4 dic. 2014
Publicado de forma externa

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