Abstract

The interaction of methane with an extra-framework oxygen atom in acidic Zeolite (H-ZSM5) porous substrate has been investigated by means of Density Functional Theory plus Dispersion energy calculations and reaction path has been obtained exploiting Climbing Image Nudged Elastic Band method (c-NEB). Zeolite was modelled by its crystallographic structure subject to periodic boundary condition. Relaxation of the zeolite cage is fundamental for a correct energetics. The reaction path for the H - abstraction reaction of methane, in presence of an open shell oxygen atom within the zeolite along (010) straight channel leads to the formation of a slightly distorted H2O water molecule and CH3 radical. These in bulk calculations support the interesting idea that open shell systems, involving an extra cage Oxygen atom, favour the H-abstraction from small hydrocarbons.

Autore Pugliese

• Rutigliano Maria

Tutti gli autori

• M. Rutigliano; A. Palma; N. Sanna

Titolo volume/Rivista

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Anno di pubblicazione

2015

ISSN

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ISBN

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Numero di citazioni Wos

Nessuna citazione

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Numero di citazioni Scopus

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Settori ERC

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Codici ASJC

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