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A theoretical study on bond dissociation enthalpies of coal based model compounds
Li, Lu1,2; Fan, Hongjun2; Hu, Haoquan1
关键词Coal Based Model Compounds Bond Dissociation Enthalpies Weak Bond Theoretical Study
刊名FUEL
2015-08-01
DOI10.1016/j.fuel.2015.02.088
153页:70-77
收录类别SCI
文章类型Article
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
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.
语种英语
WOS记录号WOS:000352800800010
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146195
专题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
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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.
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