Global optimization of extraframework ensembles in zeolites: structural analysis of extraframework aluminum species in MOR and MFI zeolites.

ABSTRACT: Metal-modified zeolites are versatile catalytic materials with a wide range of industrial applications. Their catalytic behaviour is determined by the nature of externally introduced cationic species, i.e., its geometry, chemical composition, and location within the zeolite pores. Superior catalyst designs can be unlocked by understanding the confinement effect and spatial limitations of the zeolite framework and its influence on the geometry and location of such cationic active sites. In this study, we employ the genetic algorithm (GA) global optimization method to investigate extraframework aluminum species and their structural variations in different zeolite matrices. We focus on extraframework aluminum (EFAl) as a model system because it greatly influences the product selectivit

SUBMITTER: Khramenkova EV 

PROVIDER: S-EPMC9673684 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature