Cu+, Ag+ and Na+ Cationic Sites in ZSM-5 Interacting with Benzene: DFT Modeling

The present work is focused on the effect of zeolite framework on the activation of benzene by Cu+, Ag+ and Na+ ions. DFT calculations have been carried out to obtain geometric structure and electronic properties of both the cluster models of the cationic sites and bare cations interacting with benzene. NOCV (natural orbitals for chemical valence) has been used to elucidate components of differential electron density: donation and back donation. Zeolite framework is shown to intensify the benzene activation for several reasons, e.g. imposing specific adsorption geometry or modifying cation properties.