Paper selected within the themed collection ‘Catalysis Science and Technology Most Popular 2023 Articles’

During summer 2023 Pieter Cnudde, Michel Waroquier and Veronique Van Speybroeck published a paper on ‘Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates’ in Catalysis Science and Technology. This publication has now been selected in a themed collection of the most popular 2023 articles in Catalysis Science and Technology.


Figure taken from Catal. Sci. Technol., 2023,13, 4857-4872

The search for a proper catalyst with an optimal conversion, selectivity and lifetime is a topical research area in the transition toward a more sustainable chemical industry. Universal descriptors for (re)activity can be a powerful tool to predict the behavior of (new) catalyst materials a priori and therefore eliminating the necessity to perform expensive computational simulations or experiments. In this study, we investigated how the pore topology and acidity of zeolites influence the stability of intermediates upon alkene adsorption. We showed that relatively simple descriptors for acidity/topology allow to construct highly reliable linear relationships for determining the carbenium ion stability upon isobutene protonation. Our study highlights that identification of universal descriptors and construction of structure-activity relationships from advanced molecular dynamics simulations has the potential to accurately predict material properties in the field of zeolite catalysis.

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