Theoretical investigation of catalytic n-butane isomerization over H-SSZ-13

Theoretical investigation of catalytic n-butane isomerization over H-SSZ-13

Hybrid density functional theory calculations are used to investigate different mechanisms of the isomerization of n-butane to isobutane via intermediate formation of olefins. The monomolecular mechanism for isomerization of butene and isobutene is found to be prevalent, with a Gibbs free energy bar...

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Bibliographic Details
Main Authors: Lucas Spiske, Philipp N. Plessow, Kamila Kazmierczak, Bart D. Vandegehuchte, Felix Studt
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-07-01
Series:Frontiers in Catalysis
Subjects:
zeolites
isomerization
chabazite
H-SSZ-13
DFT
ab initio
Online Access:https://www.frontiersin.org/articles/10.3389/fctls.2023.1213803/full

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