Elementary reaction steps and barriers for thiophene hydrodesulfurization (HDS) on a Ti 8C 12 nanoparticle were investigated using density functional theory. It is found that despite its high carbon concentration Ti 8C 12 displays a superior catalytic potential for hydrodesulfurization. Compared to the industrial catalysts, the hydrogen dissociation and C-S bond cleavage on Ti 8C 12 are more facile, and the removal of sulfur is energetically comparable. Our results also show that the catalytic activity of T 8C 12 can be associated with its unique structure that is quite different from that of bulk metal carbides.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry