A theoretical study on bond dissociation enthalpies of coal based model compounds

	A theoretical study on bond dissociation enthalpies of coal based model compounds
	Li, Lu 1,2; Fan, Hongjun 2; Hu, Haoquan 1
刊名	fuel
	2015-08-01
卷号	153 页码:70-77
关键词	Coal based model compounds Bond dissociation enthalpies Weak bond Theoretical study
英文摘要	the homolytic bond dissociation enthalpies (bde) of various bonds (c-h, c-c, c-o, and o-h) for coal based model compounds that are representative of the functionalities present in coal were computed by using a double-hybrid method mpw2plyp. the bde for c-h, c-c, c-o, o-h cover a range from 111.4 to 81.2 kcal/mol, 114.1 to 62.8 kcal/mol, 107.6 to 52.6 kcal/mol, and 111.2 to 86.6 kcal/mol, respectively. the so-called "weak bond'' in coal does not mean a specific bond type, but it is associated with the bde and highly depends on the stabilization of the fragmented radicals. our work suggests that the initiation steps of the coal pyrolysis are most probably the cleavage of c-o and c-c bond to form the phenoxy radical or benzyl radicals. with the increase of temperature, the loss of alkyl and hydrogen groups becomes feasible, whereas the phenyl-like radicals are the most difficult to form. (c) 2015 elsevier ltd. all rights reserved.
WOS标题词	science & technology ; technology
类目[WOS]	energy & fuels ; engineering, chemical
研究领域[WOS]	energy & fuels ; engineering
关键词[WOS]	free-radical thermolysis ; c-h ; butanol pyrolysis ; combustion ; energies ; kinetics ; decomposition ; hydrocarbons ; molecules ; homolysis
收录类别	SCI
语种	英语
WOS记录号	WOS:000352800800010
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146195]
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
作者单位	1.Dalian Univ Technol, Sch Chem Engn, Inst Coal 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,Fan, Hongjun,Hu, Haoquan. A theoretical study on bond dissociation enthalpies of coal based model compounds[J]. fuel,2015,153:70-77.
APA	Li, Lu,Fan, Hongjun,&Hu, Haoquan.(2015).A theoretical study on bond dissociation enthalpies of coal based model compounds.fuel,153,70-77.
MLA	Li, Lu,et al."A theoretical study on bond dissociation enthalpies of coal based model compounds".fuel 153(2015):70-77.