Computational Study of Benzene-to-Phenol Oxidation Catalyzed by N2O on Iron-Exchanged Ferrierite Full article
Journal |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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Output data | Year: 2004, Volume: 108, Number: 19, Pages: 5944-5950 Pages count : 7 DOI: 10.1021/jp030264i | ||||
Tags | Computational methods; Decomposition; Hydrogen bonds; Ion exchange; Iron; Methane; Methanol; Nitrogen oxides; Optimization; Oxidation; Phenols; Probability density function; Time varying systems; Zeolites | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Netherlands Organisation for Scientific Research | NWO-19-0411999 |
Abstract:
An Fe(II) ion at an α-cation exchange position of ferrierite, (Fe)α, was taken as a model for the active site in nitrous oxide decomposition and in the selective oxidation of phenol with nitrous oxide. The oxygen that is deposited via the decomposition of N2O is commonly referred to as α-oxygen, (O)α. Comparison with the results of cluster model calculations was performed for reaction of benzene-to-phenol oxidation. Periodic calculations predict the same reaction path for benzene oxidation as does the cluster model study. Differences in the adsorption modes for both types of calculations were analyzed and discussed.
Cite:
Kachurovskaya N.A.
, Zhidomirov G.M.
, van Santen R.A.
Computational Study of Benzene-to-Phenol Oxidation Catalyzed by N2O on Iron-Exchanged Ferrierite
The Journal of Physical Chemistry B. 2004. V.108. N19. P.5944-5950. DOI: 10.1021/jp030264i WOS Scopus РИНЦ
Computational Study of Benzene-to-Phenol Oxidation Catalyzed by N2O on Iron-Exchanged Ferrierite
The Journal of Physical Chemistry B. 2004. V.108. N19. P.5944-5950. DOI: 10.1021/jp030264i WOS Scopus РИНЦ
Dates:
Submitted: | Feb 27, 2003 |
Accepted: | Oct 31, 2003 |
Published online: | Apr 21, 2004 |
Published print: | May 1, 2004 |
Identifiers:
Web of science | WOS:000221303100014 |
Scopus | 2-s2.0-2542431943 |
Elibrary | 13462659 |
Chemical Abstracts | 2004:321608 |
Chemical Abstracts (print) | 141:38206 |
OpenAlex | W2055652044 |