A density functional theory study on the decomposition of aliphatic hydrocarbons and cycloalkanes during coal pyrolysis in hydrogen plasma

Xiaoyuan Huang; Dangguo Cheng; Fengqiu Chen; Xiaoli Zhan

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A density functional theory study on the decomposition of aliphatic hydrocarbons and cycloalkanes during coal pyrolysis in hydrogen plasma

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To get deep understanding of the reaction mechanism of coal pyrolysis in hydrogen plasma, the decomposition reaction pathways of aliphatic hydrocarbons and cycloalkanes, which are two main components in volatiles from coal, were investigated. Methane and cyclohexane were chosen as the model compounds. Density functional theory was employed, and many reaction pathways were involved. Calculations were carried out in Gaussian 09 at the B3LYP/6-31G(d,p) level of the theory. The results indicate that the main pyrolysis products of methane and cyclohexane in hydrogen plasma are both hydrogen and acetylene, and the participation of active hydrogen atoms makes dehydrogenation reactions more favorable. H2 mainly comes from dehydrogenation process, while many reaction pathways are responsible for acetylene formation. During coal pyrolysis in hydrogen plasma, three main components in volatiles like aliphatic hydrocarbons, cycloalkanes and aromatic hydrocarbons lead to the formation of hydrogen and acetylene, but their contributions to products distribution are different.

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《天然气化学（英文版）》 |2015年第1期|65-71|共7页
作者
Xiaoyuan Huang; Dangguo Cheng; Fengqiu Chen; Xiaoli Zhan;
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作者单位

Key Laboratory of Biomass Chemical Engineering of Ministry of Education, Zhejiang University, Hangzhou 310027, Zhejiang, China;

Department of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, Zhejiang, China;

Department of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, Zhejiang, China;

Key Laboratory of Biomass Chemical Engineering of Ministry of Education, Zhejiang University, Hangzhou 310027, Zhejiang, China;

Department of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, Zhejiang, China;

Department of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, Zhejiang, China;

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A density functional theory study on the decomposition of aliphatic hydrocarbons and cycloalkanes during coal pyrolysis in hydrogen plasma

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