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^*

^*此作品的通讯作者

化学与分子工程学院

East China Normal University
CAS - Institute of Coal Chemistry
University of Rostock

科研成果: 期刊稿件 › 文章 › 同行评审

29 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	181-189
页数	9
期刊	Journal of Molecular Structure: THEOCHEM
卷	673
期	1-3
DOI	https://doi.org/10.1016/j.theochem.2003.12.013
出版状态	已出版 - 19 3月 2004

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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",

month = mar,

day = "19",

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

language = "英语",

volume = "673",

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TY - JOUR

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

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A detailed mechanism of thermal CO₂ reforming of CH₄