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Thana Maihom, Dr. Pipat Khongpracha, Dr. Jakkapan Sirijaraensre and Prof. Dr. Jumras Limtrakul Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe-ZSM-5 Zeolite ChemPhysChem 14

Version of Record online: 19 NOV 2012 | DOI: 10.1002/cphc.201200786

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An alcohol-free product: The reaction mechanisms of ethanol transformation into ethene over Fe-ZSM-5 zeolite (see picture) are investigated by means of density functional calculations with the M06-L functional. A 34T nanocluster model of the zeolite (T=Si or Al) is employed to examine both the stepwise and concerted mechanisms of transformation.

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