The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective

Guanna Li, Evgeny A. Pidko*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

82 Citations (Scopus)
322 Downloads (Pure)


Zeolites have a broad spectrum of applications as robust microporous catalysts for various chemical transformations. The reactivity of zeolite catalysts can be tailored by introducing heteroatoms either into the framework or at the extraframework positions that gives rise to the formation of versatile Brønsted acid, Lewis acid and redox-active catalytic sites. Understanding the nature and catalytic role of such sites is crucial for guiding the design of new and improved zeolite-based catalysts. This work presents an overview of recent computational studies devoted to unravelling the molecular level details of catalytic transformations inside the zeolite pores. The role of modern computational chemistry in addressing the structural problem in zeolite catalysis, understanding reaction mechanisms and establishing structure-activity relations is discussed. Special attention is devoted to such mechanistic phenomena as active site cooperativity, multifunctional catalysis as well as confinement-induced and multisite reactivity commonly encountered in zeolite catalysis.

Original languageEnglish
Number of pages24
Publication statusPublished - 2018


  • Active site cooperativity
  • Brønsted acid site
  • Computational modelling
  • Heterogeneous catalysis
  • Lewis acid site


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