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The Limits of the Confinement Effect Associated to Cage Topology on the Control of the MTO Selectivity
Author(s) -
Ferri Pau,
Li Chengeng,
Paris Cecilia,
RodríguezFernández Aída,
Moliner Manuel,
Boronat Mercedes,
Corma Avelino
Publication year - 2021
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.202001760
Subject(s) - olefin fiber , steric effects , selectivity , cationic polymerization , chemistry , topology (electrical circuits) , catalysis , methanol , computational chemistry , product distribution , stereochemistry , chemical physics , organic chemistry , mathematics , combinatorics
The light olefin product distribution of the methanol‐to‐olefin (MTO) reaction catalyzed by acid zeolites and zeotypes depends on the nature of the entrapped hydrocarbon pool species that act as co‐catalysts. The preferential stabilization by confinement effects of the cationic intermediates involved in the side‐chain or paring pathways of the aromatics‐based cycle of the MTO mechanism in small‐pore cage‐based zeolites is determined by the topology of the cavity, and can be quantitatively described through the E int(7/5) parameter obtained from DFT calculations. In this work we extend the study of the E int(7/5) parameter to a wide range of structures (ERI, LEV, AEI, CHA, DDR, AFX, RTH, ITE, SAV, UFI, RHO, KFI, and LTA) and discuss its applicability in small cages with steric constraints to host bulky intermediates, in zeolites with a tight fitting between the cavity and the hosted cations, and in large cages where confinement effects are lost in part and competitive processes occur.