Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
Pieter Cnudde, Michel Waroquier, Véronique Van Speybroeck
Abstract
Structure–activity relations are constructed for predicting the stability of isobutene intermediates in zeolite catalysts. Carbenium ions are more stabilized in topologies with a higher confinement or in zeolites with a higher acid site strength.
Topics & Concepts
ZeoliteCatalysisCarbenium ionFluid catalytic crackingAcid strengthCrackingTopology (electrical circuits)ButeneChemistry1-ButeneStability (learning theory)Computational chemistryOrganic chemistryMathematicsEthyleneComputer scienceMachine learningCombinatoricsZeolite Catalysis and SynthesisMachine Learning in Materials ScienceAdvanced Chemical Physics Studies