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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Electrokinetic flow of an electrolyte solution in a rectangular microchannel covered by an ion-penetrable charged membrane
- Abstracts: Improvements in the efficiency of the oxidation of formic acid obtained by increasing the overall anion adsorption strength
- Abstracts: Comparative quantum chemical study of stabilization energies of Zn(super 2+) ions in different zeolite structures
- Abstracts: Mechanistic study on electrochemical reduction of calix[4]quinone in acetonitrile containing water. A dynamic light scattering study of hydrogels based on telechelic poly(vinyl alcohol)
- Abstracts: A first-principle analysis of ethylene chemisorption on copper chloride clusters. Density functional study of ethylene hydrogenation on Pt(111) surface