Formation of the first aromatic ring through the self-recombination of but-1-ene-3-yne with H-assistance in combustion
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- 作者：He Lin ; linhe@sjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Peng Liu ; thereisadream@126.com" class="auth_mail" title="E-mail the corresponding author ; Zhenwu He ; Yiran Zhang ; Bin Guan ; Zhen Huang
- 关键词：Density functional theory ; Rice-Ramsperger-Kassel-Marcus ; Phenylacetylene ; First aromatic ring
- 刊名：International Journal of Hydrogen Energy
- 出版年：2016
- 出版时间：17 August 2016
- 年：2016
- 卷：41
- 期：31
- 页码：13736-13746
- 全文大小：1954 K
文摘
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Detailed mechanisms of C4H4 + C4H4 + H reaction were investigated.
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The first aromatic ring structure can be formed in the C4H4 + C4H4 + H reaction.
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Branching ratio of products were got by RRKM theory with solving master equation.
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Phenylacetylene is one of the main products.
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The energy barrier of H-elimination reaction is sensitive to molecular structure.