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题名: A theoretical study on bond dissociation enthalpies of coal based model compounds
作者: Li, Lu1, 2;  Fan, Hongjun2;  Hu, Haoquan1
关键词: Coal based model compounds ;  Bond dissociation enthalpies ;  Weak bond ;  Theoretical study
刊名: FUEL
发表日期: 2015-08-01
DOI: 10.1016/j.fuel.2015.02.088
卷: 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
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.
关键词[WOS]: FREE-RADICAL THERMOLYSIS ;  C-H ;  BUTANOL PYROLYSIS ;  COMBUSTION ;  ENERGIES ;  KINETICS ;  DECOMPOSITION ;  HYDROCARBONS ;  MOLECULES ;  HOMOLYSIS
语种: 英语
WOS记录号: WOS:000352800800010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146195
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Li, Lu,Fan, Hongjun,Hu, Haoquan. A theoretical study on bond dissociation enthalpies of coal based model compounds[J]. FUEL,2015,153:70-77.
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