Dehydration of glycerol on mordenite: a density functional theory study

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Abstract

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.

About the authors

M. G. Shelyapina

St. Petersburg State University

St. Petersburg, 199034, Russia

I. A. Zvereva

St. Petersburg State University

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

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