title: Towards a molecular understanding of shape selectivity.
abstract: Shape selectivity is a simple concept: the transformation of reactants into products depends on how the processed molecules fit the active site of the catalyst. Nature makes abundant use of this concept, in that enzymes usually process only very few molecules, which fit their active sites. Industry has also exploited shape selectivity in zeolite catalysis for almost 50 years, yet our mechanistic understanding remains rather limited. Here we review shape selectivity in zeolite catalysis, and argue that a simple thermodynamic analysis of the molecules adsorbed inside the zeolite pores can explain which products form and guide the identification of zeolite structures that are particularly suitable for desired catalytic applications.
authors.affiliation: Centre Européen de Calcul Atomique Moléculaire (CECAM), Ecole Normale Supérieure, 46 Allée d'Italie, 69364 Lyon Cedex 7, France. berend-smit@berkeley.edu
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
authors.forename: Theo L M
authors.initials: TL
authors.lastname: Maesen
mesh_terms: D002384:Catalysis; D019295:Computational Biology; D007536:Isomerism; D013379:Substrate Specificity; D013816:Thermodynamics; D017641:Zeolites / Q000737:chemistry*
chemical_list: D017641:Zeolites