Pyrolysis mechanism of carbon matrix precursor cyclohexane(IV)-formation process of intermediates C4HX (X=3,4,5)
文献类型：期刊论文
| 作者 | Yang, HF; Wang, H; Ran, XQ; Shi, QZ; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2002-11-29 |
| 卷号 | 618页码:209-217 |
| 关键词 | carbon/carbon composites cyclohexane 1,3-butadiene pyrolysis mechanism B3LYP/6-31+G*computation |
| ISSN号 | 0166-1280 |
| 英文摘要 | Formation mechanism of important intermediate C4Hx (X = 3,4,5) of the pyrolysis process of carbon matrix precursor cyclohexane was studied theoretically. Thermodynamic and kinetic parameters of the possible reaction paths that start with .C2H3 and C2H2 were computed by UB3LYP/6-31 + G* at different temperatures. The results show that: (1) the condensation processes Of C-2 species are all spontaneous, but higher temperature ranges takes disadvantages for the processes; (2) from the viewpoint of thermodynamics, major reaction path is to form .C4H5 first and further produce other C-4 species by dehydrogenating reactions; (3) the major reaction path supported by thermodynamics is also feasible from the viewpoint of kinetics and the activation energy of the rate-determining step of the path is 143.13 kJ/mol; (4) At all temperatures, the major reaction path has not been changed. (C) 2002 Elsevier Science B.V. All rights reserved. |
| WOS关键词 | CHEMICAL-VAPOR-DEPOSITION ; LOW-TEMPERATURE REGIME ; PYROCARBON DEPOSITION ; CHEMISTRY ; KINETICS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000179781500005 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/37741]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, H |
| 作者单位 | 1.NW Univ Xian, Dept Chem, ShaanXi Province Key Lab Phys & Inorgan Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, HF,Wang, H,Ran, XQ,et al. Pyrolysis mechanism of carbon matrix precursor cyclohexane(IV)-formation process of intermediates C4HX (X=3,4,5)[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2002,618:209-217. |
| APA | Yang, HF,Wang, H,Ran, XQ,Shi, QZ,&Wen, ZY.(2002).Pyrolysis mechanism of carbon matrix precursor cyclohexane(IV)-formation process of intermediates C4HX (X=3,4,5).JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,618,209-217. |
| MLA | Yang, HF,et al."Pyrolysis mechanism of carbon matrix precursor cyclohexane(IV)-formation process of intermediates C4HX (X=3,4,5)".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 618(2002):209-217. |
入库方式： OAI收割
来源：近代物理研究所
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