Gas-Phase Mechanism Study of Methane Nonoxidative Conversion by ReaxFF Method

Yuan Liu; Zenghui Duan; Jun Li; Chunran Chang

doi:10.3866/PKU.WHXB202011012

Gas-Phase Mechanism Study of Methane Nonoxidative Conversion by ReaxFF Method

Yuan Liu
, Zenghui Duan
, Jun Li
, Chunran Chang

School of Chemical Engineering and Technology

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

11 Scopus citations

Abstract

With the rapid consumption of petrochemical resources and massive exploitation of shale gas, the use of natural gas instead of petroleum to produce chemical raw materials has attracted significant attention. While converting methane to chemicals, it has long seemed impossible to avoid its oxidation into O-containing species, followed by de-oxygenation. A breakthrough in the nonoxidative conversion of methane was reported by Guo et al.

Translated title of the contribution	基于ReaxFF的甲烷无氧转化气相机理研究
Original language	English
Journal	Chinese Journal of Inorganic Chemistry
Volume	37
Issue number	11
DOIs	https://doi.org/10.3866/PKU.WHXB202011012
State	Published - 2021

Keywords

Computational simulation
Gas-phase mechanism
Methane activation
Nonoxidative conversion
Reactive force field
Thermal cracking reaction

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10.3866/PKU.WHXB202011012

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title = "Gas-Phase Mechanism Study of Methane Nonoxidative Conversion by ReaxFF Method",

abstract = "With the rapid consumption of petrochemical resources and massive exploitation of shale gas, the use of natural gas instead of petroleum to produce chemical raw materials has attracted significant attention. While converting methane to chemicals, it has long seemed impossible to avoid its oxidation into O-containing species, followed by de-oxygenation. A breakthrough in the nonoxidative conversion of methane was reported by Guo et al.",

keywords = "Computational simulation, Gas-phase mechanism, Methane activation, Nonoxidative conversion, Reactive force field, Thermal cracking reaction",

author = "Yuan Liu and Zenghui Duan and Jun Li and Chunran Chang",

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year = "2021",

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language = "英语",

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T1 - Gas-Phase Mechanism Study of Methane Nonoxidative Conversion by ReaxFF Method

AU - Liu, Yuan

AU - Duan, Zenghui

AU - Li, Jun

AU - Chang, Chunran

N1 - Publisher Copyright: © Editorial office of Acta Physico-Chimica Sinica.

PY - 2021

Y1 - 2021

N2 - With the rapid consumption of petrochemical resources and massive exploitation of shale gas, the use of natural gas instead of petroleum to produce chemical raw materials has attracted significant attention. While converting methane to chemicals, it has long seemed impossible to avoid its oxidation into O-containing species, followed by de-oxygenation. A breakthrough in the nonoxidative conversion of methane was reported by Guo et al.

AB - With the rapid consumption of petrochemical resources and massive exploitation of shale gas, the use of natural gas instead of petroleum to produce chemical raw materials has attracted significant attention. While converting methane to chemicals, it has long seemed impossible to avoid its oxidation into O-containing species, followed by de-oxygenation. A breakthrough in the nonoxidative conversion of methane was reported by Guo et al.

KW - Computational simulation

KW - Gas-phase mechanism

KW - Methane activation

KW - Nonoxidative conversion

KW - Reactive force field

KW - Thermal cracking reaction

UR - https://www.scopus.com/pages/publications/85180115955

U2 - 10.3866/PKU.WHXB202011012

DO - 10.3866/PKU.WHXB202011012

M3 - 文章

AN - SCOPUS:85105273968

SN - 1001-4861

VL - 37

JO - Chinese Journal of Inorganic Chemistry

JF - Chinese Journal of Inorganic Chemistry

IS - 11

ER -

Gas-Phase Mechanism Study of Methane Nonoxidative Conversion by ReaxFF Method

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Keywords

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