DICP OpenIR
A theoretical study on bond dissociation enthalpies of coal based model compounds
Li, Lu1,2; Fan, Hongjun2; Hu, Haoquan1
KeywordCoal Based Model Compounds Bond Dissociation Enthalpies Weak Bond Theoretical Study
Source PublicationFUEL
2015-08-01
DOI10.1016/j.fuel.2015.02.088
Volume153Pages:70-77
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectEnergy & Fuels ; Engineering, Chemical
WOS Research AreaEnergy & Fuels ; Engineering
WOS KeywordFREE-RADICAL THERMOLYSIS ; C-H ; BUTANOL PYROLYSIS ; COMBUSTION ; ENERGIES ; KINETICS ; DECOMPOSITION ; HYDROCARBONS ; MOLECULES ; HOMOLYSIS
AbstractThe 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.
Language英语
WOS IDWOS:000352800800010
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146195
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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