Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 18796-18798 |
| Number of pages | 3 |
| Journal | Journal of Physical Chemistry B |
| Volume | 108 |
| Issue number | 49 |
| DOIs | |
| Publication status | Published - Dec 9 2004 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry
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Liu, P., Rodriguez, J. A., & Muckerman, J. T. (2004). The Ti 8C 12 metcar: A new model catalyst for hydrodesulfurization. Journal of Physical Chemistry B, 108(49), 18796-18798. https://doi.org/10.1021/jp045460j