Dopant-siting selectivity in nanoporous catalysts: control of proton accessibility in zeolite catalysts through the rational use of templates

A computational study is performed to rationalize the effect of the organic template molecules used in the synthesis of zeolites on their catalytic behaviour. Apart from being structure-directing, these molecules influence the location of heteroatoms. Molecules bearing acidic protons susceptible to forming H-bonds with framework oxygens show the strongest dopant-siting direction.