碳/碳复合材料碳源化合物乙苯热裂解机理的热力学研究

有机化学 ›› 2004, Vol. 24 ›› Issue (9): 1075-1081. 上一篇下一篇

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碳/碳复合材料碳源化合物乙苯热裂解机理的热力学研究

崔彦斌^a, 王惠^*,a, 冉新权^a, 文振翼^b, 史启祯^a

^a西北大学化学系陕西省物理无机化学重点实验室西安 710069;
^b西北大学现代物理研究所陕西省物理无机化学重点实验室西安 710069

收稿日期:2003-11-17 修回日期:2004-03-20 接受日期:2004-04-12 发布日期:2022-09-20
基金资助:
陕西省自然科学基金(No. 2001H03)和陕西省重大产业化培育基金(No. 01ZC04)资助项目.

Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material

CUI Yan-Bin^a, WANG Hui^*,a, RAN Xin-Quan^a, WEN,Zhen-Yi^b, SHI Qi-Zhen^a

^aDepartment of Chemistry, Key Laboratory of Physico-Inorganic Chemistryof Shanxi Province, Northwest University, Xi'an 710069;
^bInstitute of Modern Physics, Key Laboratory of Physico-Inorganic Chemistry of Shanxi Province, Northwest University, Xi'an 710069

Received:2003-11-17 Revised:2004-03-20 Accepted:2004-04-12 Published:2022-09-20
Contact: * E-mail: huiwang@nwu.edu.cn

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摘要/Abstract

主要采用Gaussian 03程序中的密度泛函理论(DFT),在UB3LYP/6-31G^*水平上对碳材料用碳源化合物乙苯的初期热裂解反应机理进行了研究.对反应物和产物的结构进行了能量梯度法全优化,计算了不同温度下(298～1573 K)的热力学参数.结果表明:在298～1573 K下,热力学首先支持生成甲苯自由基和甲基自由基的反应为主反应路径.低温下,生成苯乙基自由基(α位脱氢)的反应比例大于生成苯基自由基的反应,而高温下(823 K),生成苯基自由基的反应比例大于苯乙基自由基(α位脱氢)的反应.

关键词: 碳/碳复合材料, 乙苯, 热裂解机理

In this paper, the pyrolysis mechanism of the carbon matrix precursor ethylbenzene used for carbon/carbon material was investigated by density functional theory at the UB3LYP/6-31G^* level of Gaussian 03 package. The equilibrium geometries of the reactants and products were optimized and the standard thermodynamic parameters in different temperature ranges (298～1573 K) werecalculated. The calculations show that, in 298～1573 K, the reaction path producing cresyl and methyl is the major reaction path. At low temperature, the ratioof forming phenylethyl (dehydrogenation at α-position) is larger than that of forming phenyl in pyrolysis reaction. At high temperature (about 823 K), the ratio of forming phenyl is larger than that of forming phenylethyl.

Key words: carbon/carbon composite, ethylbenzene, pyrolysis mechanism

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崔彦斌, 王惠, 冉新权, 文振翼, 史启祯. 碳/碳复合材料碳源化合物乙苯热裂解机理的热力学研究[J]. 有机化学, 2004, 24(9): 1075-1081.

CUI Yan-Bin, WANG Hui, RAN Xin-Quan, WEN,Zhen-Yi, SHI Qi-Zhen. Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material[J]. Chinese Journal of Organic Chemistry, 2004, 24(9): 1075-1081.

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碳/碳复合材料碳源化合物乙苯热裂解机理的热力学研究

Thermodynamic Research on Pyrolysis Mechanism of Carbon Matrix Precursor Ethylbenzene Used for Carbon/Carbon Material

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