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Recombination reactions and diffusive properties of diatomic molecules in two different microporous structures: silicalite and ZK4

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) Recombination reactions and diffusive properties of diatomic molecules in two different microporous structures: silicalite and ZK4. The Journal of Physical Chemistry. B, Vol. 103 (38), p. 8141-8152. eISSN 1520-5207. Article.

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DOI: 10.1021/jp991449l

Abstract

Computer simulations of the dissociation-recombination reaction of diatomic molecules have been carried out in the pore networks of the zeolites silicalite and ZK4. This kind of processes can provide interesting insights into the effect of the confinement on the reaction dynamics. The diffusion of the species involved in the recombination processes has been separately investigated through equilibrium simulations. Considerable differences between silicalite and ZK4, both in the recombination probability and in the relaxation rate of excited molecules, as well as in the diffusive properties, are discussed and interpreted on the basis of the different properties of the two environments.

Item Type:Article
ID Code:442
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolites silicalite, ZK4, mass-velocity autocorrelation functions (VACFs)
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1520-5207
Deposited On:18 Aug 2009 10:02

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