Pathways of liquefied petroleum gas pyrolysis in hydrogen plasma: A density functional theory study

Xiaoyuan Huang; Jiaming Gu; Dang-Guo Cheng; Fengqiu Chen; Xiaoli Zhan

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Pathways of liquefied petroleum gas pyrolysis in hydrogen plasma: A density functional theory study

机译：氢等离子体中液化石油气热解的途径：密度泛函理论研究

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A density functional theory(DFT) study has been conducted in this work to investigate the pyrolysis pathways of propane and n-butane,which are the main components of liquefied petroleum gas(LPG),for better understanding the pyrolysis behavior of LPG in hydrogen thermal plasma. Over 60 possible reactions are considered.The reaction enthalpies and activation energies of these reactions are calculated and analyzed with a Gaussian method of B3LYP and basic set of 6-31G(d,p).A most possible reaction pathway is brought up.According to this reaction pathway, the main products of LPG pyrolysis are acetylene,ethylene,methane,ethane and extra hydrogen.Acetylene mainly comes from the pyrolysis of propylene and ethylene,and hydrogen ion reactions are the main source of extra hydrogen gas.Active H·radicals are found to play a very important role in many reactions,and they can remarkably lower the energies needed for reactions.

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《天然气化学（英文版）》 |2013年第3期|484-492|共9页
作者
Xiaoyuan Huang; Jiaming Gu; Dang-Guo Cheng; Fengqiu Chen; Xiaoli Zhan;
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作者单位

Department of Chemical and Biological Engineering, 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, 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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收录信息中国科学引文数据库(CSCD);中国科技论文与引文数据库(CSTPCD);
原文格式 PDF
正文语种 eng
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Pathways of liquefied petroleum gas pyrolysis in hydrogen plasma: A density functional theory study

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