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

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

doi:10.1021/jp045460j

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

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

Brookhaven National Laboratory

Research output: Contribution to journal › Article › peer-review

28 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 language	English
Pages (from-to)	18796-18798
Number of pages	3
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	49
DOIs	https://doi.org/10.1021/jp045460j
Publication status	Published - Dec 9 2004

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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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.",

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AB - 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.

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