Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
||||||
---|---|---|---|---|---|---|---|
Output data | Year: 2009, Volume: 113, Number: 19, Pages: 8258-8265 Pages count : 8 DOI: 10.1021/jp808449w | ||||||
Tags | BRIDGING HYDROXYL-GROUPS; Y-ZEOLITE; REVERSIBLE OXIDATION; N2O DECOMPOSITION; VISIBLE-LIGHT; FERROUS-IONS; RED-LIGHT; OXYGEN; CO; PHOTOOXIDATION | ||||||
Authors |
|
||||||
Affiliations |
|
Funding (2)
1 | Wallonie-Bruxelles International | 2008/18342 |
2 | University of Namur | 2.4578.02 |
Abstract:
A new catalytic oxidation cycle over binuclear Zn- and Ca-cation clusters in zeolites is proposed. Intermediate active clusters appear due to trapping of dioxygen. CO oxidation is considered as a model reaction over a cluster located in an 8-membered (8R) ring. Geometries of active clusters involved in the catalytic cycle vary depending on the nature and size of the cation. Reagents, transition states, and products have been optimized at the isolated cluster level considering DFT functionals (B3LYP, B3P86, and B3PW91) with the 6-31G* or 6-311++G** basis sets. Moderate activation energies of 23.0 and 35.7 kcal/mol at the B3LYP/6-31G* level are obtained for CO oxidation over Zn- and Ca-clusters, respectively.
Cite:
Zhidomirov G.M.
, Larin A.V.
, Trubnikov D.N.
, Vercauteren D.P.
Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites
The Journal of Physical Chemistry C. 2009. V.113. N19. P.8258-8265. DOI: 10.1021/jp808449w WOS Scopus РИНЦ
Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites
The Journal of Physical Chemistry C. 2009. V.113. N19. P.8258-8265. DOI: 10.1021/jp808449w WOS Scopus РИНЦ
Files:
Full text from publisher
Dates:
Submitted: | Sep 23, 2008 |
Accepted: | Feb 5, 2009 |
Published online: | Apr 16, 2009 |
Published print: | May 14, 2009 |
Identifiers:
Web of science | WOS:000265895500042 |
Scopus | 2-s2.0-65649086855 |
Elibrary | 13604028 |
Chemical Abstracts | 2009:467362 |
Chemical Abstracts (print) | 150:432721 |
OpenAlex | W2109105520 |