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首页> 外文会议>Nanotechnology 2009 : Technical proceedings >The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: A QM/MM Study
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The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: A QM/MM Study

机译：Fe-ZSM-5上乙烷氧化脱氢制乙烯的理论研究：QM / MM研究

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摘要

The complete detailed reaction mechanism for the oxidative dehydrogenation of ethane over Fe-ZSM-5 zeolite has been systematically investigated by means of the OMOM(MP2/6-31G(d,p):UFF)//ONIOM(B3LYP/6-31G(d,p):UFF) scheme. Two types of reaction mechanisms for the oxidative dehydrogenation of ethane have been suggested: stepwise and concerted. The concerted mechanism, the concurrent abstraction of two hydrogen atoms from ethane was found to be unattainable. Two routes of the stepwise pathway were proposed. The reaction at the straight channel takes place via the alkoxide intermediate, while the key intermediate of the reaction occurring at the sinusoidal channel is an "ethyl radical" one. The activation energies of the reaction observed at the straight channel are 12.4 and 54.9 kcal/mol, which is quantitatively higher than those at the sinusoidal channel (10.3 and 4.8 kcal/mol). The stepwise reaction taking place via the radical intermediate has been proved to be a dominant step in generating the ethene molecule.
机译：通过OMOM（MP2 / 6-31G（d，p）：UFF）// ONIOM（B3LYP / 6-31G）系统研究了Fe-ZSM-5沸石上乙烷氧化脱氢的完整详细反应机理（d，p）：UFF）方案。已经提出了用于乙烷的氧化脱氢的两种类型的反应机理：逐步的和协同的。发现无法实现协同机制，即从乙烷中同时提取两个氢原子。提出了逐步途径的两种途径。在直通道中的反应通过醇盐中间体发生，而在正弦通道中发生的反应的关键中间体是“乙基”。在直通道处观察到的反应的活化能为12.4和54.9 kcal / mol，在数量上高于在正弦通道处的活化能（10.3和4.8 kcal / mol）。事实证明，通过自由基中间体进行的逐步反应是生成乙烯分子的主要步骤。

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  • 会议地点 Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US)
  • 作者

    Karan Bobuatong; Jakkapan Sirijaraensre; Pipat Khongpracha; Piboon Pantu; Jumras Limtrakul;

  • 作者单位

    Laboratory for Computational and Applied Chemistry, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900, Thailand;

    Laboratory for Computational and Applied Chemistry, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900, Thailand Center of Nanotechnology, Kasetsart University Research and Development Institute, Bangkok;

    Laboratory for Computational and Applied Chemistry, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart U;

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  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    ethene; Fe-ZSM-5 zeolite; ONIOM; oxidative dehydrogenation; ethane;

    机译：乙烯Fe-ZSM-5沸石； ONIOM；氧化脱氢乙烷;

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