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Chemicals, plastics and rubber industries

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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.

Author: Xianchun Liu, Xiuwen Han, Xinhe Bao, Gang Yang
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Science & research, Research, Hydrogen bonding, Hydrogen bonds, Adsorption, Structure

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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.

Author: Xianchun Liu, Xiuwen Han, Xinhe Bao, Gang Yang, Lijun Zhou
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Usage, Neutrons, Iron compounds, Neutron scattering

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Subjects list: Analysis, Zeolites, Density functionals, Density functional theory, Chemical properties
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