Density functional theory study of transformations of nitrogen oxides catalyzed by Cu-exchanged zeolites

Article Abstract:

A study was conducted to examine the Cu-zeolite catalyzed chemistry of nitrogen oxides. The relationship of ZCu and ZCuO for gaseous molecules, the structures and vibrational spectra of the resulting stable complexes and the possible reactivity between gaseous species and active sites were determined using three different cluster models. Results showed that the reduced oxidized states react with nitrogen oxides through two types of oxygen atom transfer reactions.

Usage, Copper, Nitrogen oxides, Zeolites, Density functionals, Density functional theory, Nitrogen oxide

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First-principles molecular dynamics simulations of H2O on alpha-Al2O3 (0001)

Article Abstract:

A first-principles molecular dynamics study of the static and dynamical behaviour of adsorbed H2O on alpha-Al2O3 (0001) is presented. It was possible to identify a complex, dynamical structure with widespread intraplanar hydrogen bonding.

Molecular dynamics, Hydrogen bonding, Hydrogen bonds, Metallic oxides, Metal oxides

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Cluster model studies of oxygen-bridged Cu pairs in Cu-ZSM-5 catalysts

Article Abstract:

Density functional theory was used to study the atomic and electronic structures of Cu-exchanged ZSM-5 catalysts.

Analysis, Chemical research, Chemistry, Physical and theoretical, Physical chemistry

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