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.

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.

Usage, Neutrons, Iron compounds, Neutron scattering

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