The pyrolysis mechanism of carbon matrix precursor toluene used as carbon material

	The pyrolysis mechanism of carbon matrix precursor toluene used as carbon material
	Wang, H ; Yang, HF ; Ran, XQ ; Wen, ZY ; Shi, QZ
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2002-04-05
卷号	581 页码:1-9
关键词	carbon material carbon matrix precursor toluene pyrolysis mechanism UB3LYP/3-21G*computation
ISSN号	0166-1280
英文摘要	The thermodynamic and kinetic research of the pyrolysis mechanism of toluene was investigated for different reaction temperatures 298, 773, 843, 963, 1073, and 1223 K by using the UB3LYP/3-21G* method. The results show that when the pyrolysis temperature of toluene is lower than 963 K, the main reaction path supported by thermodynamics is the path producing benzyl, and the yield of the resulting bitoluene by combining benzyl is higher than that of the resulting bibenzene. When the temperature is higher than 963 K, the thermodynamic calculation result tends to support the reaction path that produces phenyl and methyl radicals, and the yield of producing bibenzene by radical reaction is found to be higher than that of producing bitoluene. When the pyrolysis temperature of toluene is lower than 1223 K the main reaction path supported by kinetics is the reaction generating benzyl. The reaction is completed via two steps and the activation energy of the rate-control step is AE(0)(thetanot equal) = 402.27 kJ/mol, and the reaction rate of bitoluene production by radical is faster than that of producing bibenzene; when the temperature is higher than 1223 K, the main reaction path is the reaction that produces both phenyl and methyl radicals, with an activation energy of DeltaE(0)(thetanot equal) = 456.91 kJ/mol. In this case, the reaction rate of bibenzene production undergoing radical combining is faster than that of bitoluene production. This mechanism is in accordance with the experiments. (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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000175723200001
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/37917]
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, Shanxi 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	Wang, H,Yang, HF,Ran, XQ,et al. The pyrolysis mechanism of carbon matrix precursor toluene used as carbon material[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2002,581:1-9.
APA	Wang, H,Yang, HF,Ran, XQ,Wen, ZY,&Shi, QZ.(2002).The pyrolysis mechanism of carbon matrix precursor toluene used as carbon material.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,581,1-9.
MLA	Wang, H,et al."The pyrolysis mechanism of carbon matrix precursor toluene used as carbon material".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 581(2002):1-9.