Abstract

The interaction of methane with an aluminium-free zeolite (ZSM-5) porous substrate has been investigatedby means of DFT and DFT-D calculations. We observe no charge transfer between host-guest speciesand, most interestingly, the energetic balance appears to be reasonably linked to the volume size ofindividual internal cavities. In fact, the gaseous-molecule is loosely bound only in larger 10MR poreswhile, inside the narrow 6MR ring, on because of the proximity of individual electronic clouds, the chemicalinteraction is repulsive. From a comparison with DFT approach it is evident that dispersion energiesare crucial for a correct energetics and that long range forces drive the adsorption processes. Similarresults are obtained for other small species, like hydrogen (atom and molecule) and CH3 radical species,considered in our current, although not exhaustive, investigation as products of hypothetical methanedissociative adsorptions.

Autore Pugliese

• Rutigliano Maria

Tutti gli autori

• C. Zazza; N. Sanna; M. Rutigliano; M. Cacciatore; A. Palma

Titolo volume/Rivista

Computational and theoretical chemistry

Anno di pubblicazione

2011

ISSN

2210-271X

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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