Optimal pre-sulfidation of the β-Mo<inf>2</inf>C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study

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.

Año de publicación:

2017

Keywords:

• DFT
• presulfidation
• Electrostatic potential
• HDC
• chlorobencene
• Molybdenum carbide

Fuente:

scopus