A theoretical study on bond dissociation enthalpies of coal based model compounds
文献类型：期刊论文
| 作者 | Li, Lu1,2; Fan, Hongjun2; Hu, Haoquan1 |
| 刊名 | fuel
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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