Theoretical modeling of copper site in a Cu (II)-Y zeolite

Article Abstract:

The total number of A1 being fixed by the cation formal charge and the electronic properties of the metal site that are not very sensitive to the size of the cluster and to the topology of the A1 distribution are demonstrated. Comparison of the Cu-zeolite and isolated Cu models with ammonia has clarified the mechanism in which electron donation from NH3 ligands induces a rearrangement in the electronic structure of Cu with a clear participation of the zeolite framework.

Electric properties, Binding sites (Biochemistry), Active sites (Biochemistry), Ligands, Ligands (Chemistry), Chemical structure

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The influence of cocations H, Na, and Ba on the properties of Cu-Faujasite for the selective catalytic reduction of NO by NH3: an operando DRIFT study

Article Abstract:

The selective catalytic reduction (SCR) of NO by NH3 in the presence of O2 is studied by operando DRIFT spectroscopy on four Cu-faujasite catalysts. The findings demonstrate that high activity at low temperature of Cu(0.38)Na-FAU and Cu(0.16)Ba-FAU can be mainly described in terms of a fine-tuning of Cu redox properties.

Usage, Spectrum analysis, Spectroscopy, Optical properties, Thermal properties

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Theoretical study of the dissociation of N2O in a transition metal ion-catalyzed reaction

Article Abstract:

Models of Fe-zeolites were used to study the dissociation of N2O, with and without the presence of ammonia; the influence of ammonia was analyzed. Results obtained for a single metal in and for models including a zeolite cluster were compared.

Industrial Gas Manufacturing, Nitrogenous Fertilizer Manufacturing, Industrial gases, Nitrous Oxide, Nitrogenous fertilizers, Ammonia, Influence, Transition metals

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