Computational study of Benzene-to-Phenol oxidation catalyzed by N2O on iron-exchanges ferrierite

Article Abstract:

An Fe(II) ion at an alpha-cation exchange position of ferrierite, (Fe) alpha, was taken as a model for the active site in nitrous oxide decomposition and in the selective oxidation of phenol with nitrous oxide. Differences in the adsorption modes for both types of calculations were analyzed and discussed.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Phenol, Nitrous Oxide, Phenol (Compound), Cations, Chemical reactions

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Ab Initio study of interlayer interaction of graphite: benzene-coronene and coronene dimer two-layer models

Article Abstract:

A study was made of a series of one-layer and two-layer models of graphite surface and especially of interactions in the two-layer models. Seven one-layer models, of increasing size up to seven rings; in the C[(sub 6n)(super 2)]H(sub 6n) series were calculated for reference purposes.

Hydrogen, Graphite

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