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

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 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

Fingerprint

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

Cite this

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

@article{13c712be536048638c8b70832edb7a6d,

title = "The Ti 8C 12 metcar: A new model catalyst for hydrodesulfurization",

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.",

author = "Ping Liu and Rodriguez, {Jos{\'e} A.} and Muckerman, {James T.}",

year = "2004",

month = dec

day = "9",

doi = "10.1021/jp045460j",

language = "English",

volume = "108",

pages = "18796--18798",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

number = "49",

}

TY - JOUR

T1 - The Ti 8C 12 metcar

T2 - A new model catalyst for hydrodesulfurization

AU - Liu, Ping

AU - Rodriguez, José A.

AU - Muckerman, James T.

PY - 2004/12/9

Y1 - 2004/12/9

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=10844288786&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=10844288786&partnerID=8YFLogxK

U2 - 10.1021/jp045460j

DO - 10.1021/jp045460j

M3 - Article

AN - SCOPUS:10844288786

VL - 108

SP - 18796

EP - 18798

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 49

ER -

Access to Document

10.1021/jp045460j