Shape selectivity in acidic zeolite catalyzed 2-pentene skeletal isomerization from first principles

Ya-Lan Wang,Xin-Xin Wang,Yi-An Zhu,Ka-Ke Zhu,De Chen,Xing-Gui Zhou

CATALYSIS TODAY（2020）

引用 17|浏览12

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摘要

•The “dimethylcyclopropane” pathway is dominant for 2-pentene isomerization.•The ring-opening step is the rate-determining step for the isomerization reaction.•Van der Waals interactions would change the scaling relations in zeolite catalysis.

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关键词

Isomerization,Zeolite catalysis,Density functional theory,Monomolecular reaction mechanisms,Ammonia adsorption,Scaling relation

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