Distribution of hydroxyl group in coal structure: A theoretical investigation

doi:10.1016/j.fuel.2016.10.091

	Distribution of hydroxyl group in coal structure: A theoretical investigation
	Li, Lu 1,2; Hu, Haoquan 1; Fan, Hongjun 2
刊名	FUEL
	2017-02-01
卷号	189 页码:195-202
关键词	Coal Structure Hydroxyl Group Dft Calculations
ISSN号	0016-2361
DOI	10.1016/j.fuel.2016.10.091
文献子类	Article
英文摘要	Coal structure is very complicated. The ratio of various functional groups in coal may be studied by existing analysis techniques, but the connections of these functional groups are still mostly unknown. In this work we assume that the most stable position for a certain group could be the most plausible position for that group in the coal structure, then with the help of Density Functional Theory (DFT) calculations we have studied the most plausible position for hydroxyl group in coal. We found the order of preferential position for hydroxyl group is: (1) pyridine rings; (2) polycyclic aromatic hydrocarbons; (3) monocyclic aromatic hydrocarbons; (4) monocyclic heteroatomic molecules (pyrrole, furan and thiophene); (5) alicyclic rings. Besides, double substituted hydroxyl groups on pyridine and polycyclic aromatic ring are possible. Hydroxyl groups tend to be in the positions where they can form hydrogen bond. Electron donating and withdrawing groups do not obviously change the preference of hydroxyl group unless there is hydrogen bond formed. (C) 2016 Elsevier Ltd. All rights reserved.
WOS关键词	ARGONNE PREMIUM COALS ; TRANSFORM INFRARED-SPECTROSCOPY ; BOND-DISSOCIATION ENTHALPIES ; CHEMICAL-SHIFT CALCULATIONS ; STATE C-13 NMR ; FT-IR ; COMPUTER-SIMULATION ; BITUMINOUS COALS ; MOLECULAR-MODELS ; HRTEM TECHNIQUES
WOS研究方向	Energy & Fuels ; Engineering
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000387775500021
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169770]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Hu, Haoquan; Fan, Hongjun
作者单位	1.Dalian Univ Technol, Inst Coal Chem Engn, Sch Chem Engn, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Li, Lu,Hu, Haoquan,Fan, Hongjun. Distribution of hydroxyl group in coal structure: A theoretical investigation[J]. FUEL,2017,189:195-202.
APA	Li, Lu,Hu, Haoquan,&Fan, Hongjun.(2017).Distribution of hydroxyl group in coal structure: A theoretical investigation.FUEL,189,195-202.
MLA	Li, Lu,et al."Distribution of hydroxyl group in coal structure: A theoretical investigation".FUEL 189(2017):195-202.