Density functional theoretical investigations on various nanostructural zeolite surfaces
Article Abstract:
The Bronsted acidities on different nanostructural ZSM-5 zeolite surfaces through density functional computations and hydrogen exchanging processes with adsorbed water monomer or dimer are examined. The activation barrier, adsorption energy and reaction heat exhibit variations from one surface to another resulting in the preference of catalytic reactions to a specific nanostructural zeolite surface like hydrogen exchanging process.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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[H.sub.2] adsorption on Fe/ZSM-5 zeolite: A theoretical approach
Article Abstract:
Various adsorption modes of the [H.sub.2] molecules on the Fe(III)/ZSM-5 zeolite are explored by density functional theory. The adsorption energies have revealed that the two configurations with Fe(III) at the sextet states are the main ones, consistent with the results of inelastic neutron scattering (INS) experiments.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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