Mechanisms of methane generation from anthracite at low temperatures: Insights from quantum chemistry calculations

doi:10.1016/j.ijhydene.2017.06.090

CORC > 地质与地球物理研究所 > 中国科学院地质与地球物理研究所 > 中国科学院地球与行星物理重点实验室

	Mechanisms of methane generation from anthracite at low temperatures: Insights from quantum chemistry calculations
	Wang, Jin 1,2; Han, Yuzhen 2,3; Chen, Bozhen 4; Guo, Guangjun 1,2; Hou, Quanlin 2,3; Zhang, Zhigang 1,2
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2017-07-27
卷号	42 期号:30 页码:18922-18929
关键词	Anthracite Methane generation Stress Quantum chemistry
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2017.06.090
文献子类	Article
英文摘要	For a long time, it has been debated if coals, especially the anthracite, could produce methane or other hydrocarbons under a temperature lower than pyrolysis temperature. In this study, to discuss the mechanism of methane production by anthracite under stress, we perform quantum chemistry calculations to investigate the dissociation mechanism of three different types of aliphatic structures. The following results are obtained: (1) The Gibbs free energy calculation shows it is the stress rather than the pyrolysis that produces methane in the deformation experiments at 200 degrees C; (2) For low-rank anthracite, the hydrogen atom contained in the coal can promote the dissociation of aliphatic carbon bonds and stress prefers to concentrate on aliphatic carbon bonds rather than other macromolecular structures of coal, which facilitate the gas generation; (3) For medium rank anthracite, the hydrogen atom added to the aromatic ring can lead to more ordered and parallel orientation of the aromatic layers. Considering that the aromatic rings can rotate more easily than the bond stretching under stress, we think medium-rank anthracite may tend to enhance the degree of metamorphism, reducing the production of hydrocarbons. The gas and hydrocarbon generation under stress may be an important complement for the traditional hydrocarbon generation theory. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
WOS关键词	TECTONICALLY DEFORMED COAL ; KINETIC-MODEL ; OVERPRESSURE RETARDATION ; ELEMENTAL COMPOSITION ; SUPERCRITICAL WATER ; HYDROGEN-PRODUCTION ; SHEAR STRAIN ; PYROLYSIS ; DEFORMATION ; GRAPHITIZATION
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000408297500016
资助机构	National Key Research and Development Program of China(2016YFC0600401) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; National Key Research and Development Program of China(2016YFC0600401) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; National Key Research and Development Program of China(2016YFC0600401) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; National Key Research and Development Program of China(2016YFC0600401) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301)
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/61883]
专题	地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者	Hou, Quanlin
作者单位	1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China 2.Univ Chinese Acad Sci, Coll Earth Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China 4.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jin,Han, Yuzhen,Chen, Bozhen,et al. Mechanisms of methane generation from anthracite at low temperatures: Insights from quantum chemistry calculations[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2017,42(30):18922-18929.
APA	Wang, Jin,Han, Yuzhen,Chen, Bozhen,Guo, Guangjun,Hou, Quanlin,&Zhang, Zhigang.(2017).Mechanisms of methane generation from anthracite at low temperatures: Insights from quantum chemistry calculations.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,42(30),18922-18929.
MLA	Wang, Jin,et al."Mechanisms of methane generation from anthracite at low temperatures: Insights from quantum chemistry calculations".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 42.30(2017):18922-18929.