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

3Citations
Citations of this article
7Readers
Mendeley users who have this article in their library.
Get full text

Abstract

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. © 2008 Elsevier B.V. All rights reserved.

Author supplied keywords

Cite

CITATION STYLE

APA

Zalucka, J., Kozyra, P., Mitoraj, M., Broclawik, E., & Datka, J. (2008). Cu+, Ag+and Na+Cationic Sites in ZSM-5 Interacting with Benzene: DFT Modeling. Studies in Surface Science and Catalysis, 174(SUPPL. PART A), 709–712. https://doi.org/10.1016/S0167-2991(08)80295-9

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free