The Ti 8C 12 metcar: A new model catalyst for hydrodesulfurization

Ping Liu, José A. Rodriguez, James T. Muckerman

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


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 languageEnglish
Pages (from-to)18796-18798
Number of pages3
JournalJournal of Physical Chemistry B
Issue number49
Publication statusPublished - Dec 9 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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