Dehydration of glycerol on mordenite: a density functional theory study

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Calculations of the glycerol dehydration process on protonated mordenite have been carried out withing the framework of the density functional theory method on the B3LYP/6–311G level, taking into account non-covalent interactions. Both reactions considered, dehydration to acrolein and to acetol, are endothermic (27.3 and 11.7 kcal/mol, respectively). It has been shown that, unlike ZSM-5, the acetol formation pathway is more preferable for mordenite.

作者简介

M. Shelyapina

St. Petersburg State University

St. Petersburg, 199034, Russia

I. Zvereva

St. Petersburg State University

Email: irina.zvereva@spbu.ru
St. Petersburg, 199034, Russia

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