The Ti 8C 12 metcar

A new model catalyst for hydrodesulfurization

Ping Liu, José A. Rodriguez, James Muckerman

Research output: Contribution to journalArticle

29 Citations (Scopus)

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 languageEnglish
Pages (from-to)18796-18798
Number of pages3
JournalJournal of Physical Chemistry B
Volume108
Issue number49
DOIs
Publication statusPublished - Dec 9 2004

Fingerprint

Hydrodesulfurization
thiophenes
carbides
catalytic activity
cleavage
sulfur
dissociation
density functional theory
catalysts
Thiophenes
nanoparticles
Catalysts
carbon
Thiophene
hydrogen
Sulfur
metals
Density functional theory
Carbides
Hydrogen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The Ti 8C 12 metcar : A new model catalyst for hydrodesulfurization. / Liu, Ping; Rodriguez, José A.; Muckerman, James.

In: Journal of Physical Chemistry B, Vol. 108, No. 49, 09.12.2004, p. 18796-18798.

Research output: Contribution to journalArticle

Liu, Ping ; Rodriguez, José A. ; Muckerman, James. / The Ti 8C 12 metcar : A new model catalyst for hydrodesulfurization. In: Journal of Physical Chemistry B. 2004 ; Vol. 108, No. 49. pp. 18796-18798.
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