Pyrolysis mechanism of carbon matrix precursor cyclohexane(I)
文献类型：期刊论文
| 作者 | Wang, H; Yang, HF; Ran, XQ; Shi, QZ; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2001-08-27 |
| 卷号 | 571页码:115-131 |
| 关键词 | Carbon/Carbon Composites cyclohexane pyrolysis mechanism B3LYP/6-31G*computation |
| ISSN号 | 0166-1280 |
| 英文摘要 | Possible pyrolysis reaction paths of cyclohexane were studied by UMP2 (FULL)/3-21G*, UB3LYP/3-21G*, UB3LYP/6-31G* and RB3LYP/6-31G* calculation. Pyrolysis mechanism of cyclohexane at high temperature ranges were studied by UB3LYP/6-31G*, data DeltaE(0)(theta), DeltaE(theta), DeltaH(theta), DeltaG(theta) and DeltaE(0)(theta not equal), DeltaE(theta not equal), DeltaH(0 not equal), DeltaG(theta not equal) of five reaction paths (13 reaction steps) and reaction rates at 298-1473 K were obtained. The calculations show: (1) the pyrolysis temperature of cyclohexane is about 873 K, and the products are 1-hexene, butadiene and butene, (2) as far as the reaction paths producing 1-hexene and producing butene are concerned, when the temperature is higher than 873 K, The reaction producing butene are more feasible thermodynamically and dynamically, and the activation energy of rate-determining step is DeltaE(0)(theta not equal) = 374.46 kJ/mol. Furthermore, at 1473 K, kinetic calculation suggests that the both reactions have almost equal reaction rates. (3) In the further pyrolysis reaction, reaction path D that produces butadiene from 2-butene is supported by kinetics, which means 1,3-butadiene is the main product. (4) At 298-1473 K, for the reaction paths producing 1-hexene and producing butadiene, the former is supported by kinetics, and the activation energy of rate-determining step is DeltaE(0)(theta not equal) = 374.46 kJ/mol. When reaching 1473 K, DeltaG(theta not equal) of the rate- determining step of reaction path producing 1-hexene (DeltaG(theta not equal) = 284.19 kJ/mol) is still smaller than DeltaG(theta not equal) of the ratedetermining step of reaction path producing 1,3-butadiene (DeltaG(theta not equal) = 313.10 kJ/mol). The above results are basically in accord with mass spectroscopy analysis and GPC experiments. (C) 2001 Elsevier Science B.V. All rights reserved. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000171434200012 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/46882]  |
| 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, Shaan Xi Key Lab Phys Inorgan Chem, Dept Chem, Xian, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, H,Yang, HF,Ran, XQ,et al. Pyrolysis mechanism of carbon matrix precursor cyclohexane(I)[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2001,571:115-131. |
| APA | Wang, H,Yang, HF,Ran, XQ,Shi, QZ,&Wen, ZY.(2001).Pyrolysis mechanism of carbon matrix precursor cyclohexane(I).JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,571,115-131. |
| MLA | Wang, H,et al."Pyrolysis mechanism of carbon matrix precursor cyclohexane(I)".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 571(2001):115-131. |
入库方式： OAI收割
来源：近代物理研究所
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