Scholarlink

Abstract <p>Calculations of the glycerol dehydration process in the presence of protonated mordenite are conducted by the density functional theory method at the B3LYP/6-311G level taking into account noncovalent interactions. Both reactions studied—dehydration to acrolein and to acetol—are endothermic (27.3 and 11.7&#xa0;kcal/mol, respectively). It is shown that for mordenite, unlike ZSM-5, the acetol formation pathway is preferable.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Glycerol Dehydration in the Presence of Modernite: A Density Functional Theory Study

  • 期刊论文

  • 发表日期：

    2025年6月15日

查看全文
  • M. G. Shelyapina,
  • I. A. Zvereva

摘要

Abstract

Calculations of the glycerol dehydration process in the presence of protonated mordenite are conducted by the density functional theory method at the B3LYP/6-311G level taking into account noncovalent interactions. Both reactions studied—dehydration to acrolein and to acetol—are endothermic (27.3 and 11.7 kcal/mol, respectively). It is shown that for mordenite, unlike ZSM-5, the acetol formation pathway is preferable.