A detailed mechanism of thermal CO2 reforming of CH4

Sheng Guang Wang; Yong Wang Li; Jia Xing Lu; Ming Yuan He; Haijun Jiao

doi:10.1016/j.theochem.2003.12.013

A detailed mechanism of thermal CO₂ reforming of CH₄

Sheng Guang Wang
, Yong Wang Li
, Jia Xing Lu
, Ming Yuan He
, Haijun Jiao^*

^*Corresponding author for this work

School of Chemistry and Molecular Engineering

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

28 Scopus citations

Abstract

The mechanism of thermal CO₂ reforming of CH₄ was investigated using the B3LYP density functional method and the CCSD(T) ab initio approach. It is found that the C-H bond dissociation of CH₄ initiates the thermal chain reactions at 1200 K. CO₂ does not dissociate at 1200 K, but reacts with CH₃ to produce the most likely CH₃O intermediate. Further degradation of the CH₃O intermediate leads to the principal products of reforming, H₂ and CO. The CH_xO reaction path is more favored than the CH_x alternatives.

Original language	English
Pages (from-to)	181-189
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	673
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2003.12.013
State	Published - 19 Mar 2004

Keywords

CH
CO
Mechanism
Thermal reforming

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10.1016/j.theochem.2003.12.013

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title = "A detailed mechanism of thermal CO2 reforming of CH4",

abstract = "The mechanism of thermal CO2 reforming of CH4 was investigated using the B3LYP density functional method and the CCSD(T) ab initio approach. It is found that the C-H bond dissociation of CH4 initiates the thermal chain reactions at 1200 K. CO2 does not dissociate at 1200 K, but reacts with CH3 to produce the most likely CH3O intermediate. Further degradation of the CH3O intermediate leads to the principal products of reforming, H2 and CO. The CHxO reaction path is more favored than the CHx alternatives.",

keywords = "CH, CO, Mechanism, Thermal reforming",

author = "Wang, \{Sheng Guang\} and Li, \{Yong Wang\} and Lu, \{Jia Xing\} and He, \{Ming Yuan\} and Haijun Jiao",

year = "2004",

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doi = "10.1016/j.theochem.2003.12.013",

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T1 - A detailed mechanism of thermal CO2 reforming of CH4

AU - Wang, Sheng Guang

AU - Li, Yong Wang

AU - Lu, Jia Xing

AU - He, Ming Yuan

AU - Jiao, Haijun

PY - 2004/3/19

Y1 - 2004/3/19

N2 - The mechanism of thermal CO2 reforming of CH4 was investigated using the B3LYP density functional method and the CCSD(T) ab initio approach. It is found that the C-H bond dissociation of CH4 initiates the thermal chain reactions at 1200 K. CO2 does not dissociate at 1200 K, but reacts with CH3 to produce the most likely CH3O intermediate. Further degradation of the CH3O intermediate leads to the principal products of reforming, H2 and CO. The CHxO reaction path is more favored than the CHx alternatives.

AB - The mechanism of thermal CO2 reforming of CH4 was investigated using the B3LYP density functional method and the CCSD(T) ab initio approach. It is found that the C-H bond dissociation of CH4 initiates the thermal chain reactions at 1200 K. CO2 does not dissociate at 1200 K, but reacts with CH3 to produce the most likely CH3O intermediate. Further degradation of the CH3O intermediate leads to the principal products of reforming, H2 and CO. The CHxO reaction path is more favored than the CHx alternatives.

KW - CH

KW - CO

KW - Mechanism

KW - Thermal reforming

UR - https://www.scopus.com/pages/publications/1442299418

U2 - 10.1016/j.theochem.2003.12.013

DO - 10.1016/j.theochem.2003.12.013

M3 - 文章

AN - SCOPUS:1442299418

SN - 0166-1280

VL - 673

SP - 181

EP - 189

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

A detailed mechanism of thermal CO₂ reforming of CH₄

Abstract

Keywords

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