Optimal pre-sulfidation of the β-Mo₂C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study

Issue title: V Congress of Theoretical and Computational Physical Chemistry, 8-10 of December of 2014, Altos de Pipe, Caracas, Venezuela

Guest editors: Fernando Ruette, Anibal Sierralta, Morella Sánchez and Ney Luiggi

Article type: Research Article

Authors: Velásquez, M.^{a; b; c} | Rodríguez, J.^a | Bastardo, A.^d | Añez, R.^d | Coll, D.S.^{a; *}

Affiliations: [a] Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Química, Laboratorio de Fisicoquímica Teórica de Materiales, Caracas, Venezuela | [b] Universidad Central de Venezuela (UCV), Facultad de Ciencias, Postgrado de Química, Caracas, Venezuela | [c] Universidad Bolivariana de Venezuela (UBV), Programa de Formación de Grado en Gestión Ambiental, Caracas, Venezuela | [d] Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Química, Laboratorio de Química Física y Catálisis Computacional, Caracas, Venezuela

Correspondence: [*] Corresponding author: D.S. Coll, Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Química, Laboratorio de Fisicoquímica Teórica de Materiales, Caracas 1020-A, Venezuela. E-mail:[email protected]

Abstract: A DFT study of the presulfidation conditions of the (001) Mo2C surface was performed in this work. For this purpose 4 different sulphur coverages were considered, 0.00, 0.11, 0.33 and 1.00 and analyzed by means of the electrostatic potential. Results show how the 0.11 sulfur coverage leads to an increment of the Lewis acidity on the metallic sites, which is related with the σ-coordination of the chlorobencene on the surface, which is associated to optimal adsorption energy for the catalytic cycle.

Keywords: Molybdenum carbide, chlorobencene, HDC, DFT, presulfidation, electrostatic potential

DOI: 10.3233/JCM-160661

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 17, no. 1, pp. 63-69, 2017