DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models Full article
Journal |
Computational and Theoretical Chemistry
ISSN: 2210-271X |
||||||
---|---|---|---|---|---|---|---|
Output data | Year: 2011, Volume: 964, Number: 1-3, Pages: 108-115 Pages count : 8 DOI: 10.1016/j.comptc.2010.12.007 | ||||||
Tags | Alkaline earth cation, Carbon monoxide, Mor, Oxidation, Periodic DFT, Zeolite | ||||||
Authors |
|
||||||
Affiliations |
|
Funding (2)
1 | Wallonie-Bruxelles International | 2008/18342 |
2 | University of Namur | 2.4578.02 |
Abstract:
A new CO oxidation mechanism occurring at (MgO2Mg)2+ oxide clusters in different zeolites is modeled at both the periodic DFT (PDFT) level for Mg-phillipsite and with the cluster approach for zeolite Y and mordenite. Using PDFT, we obtained a value of reaction activation energy (15.3 kcal/mol) that is lower than the one obtained using the isolated cluster approach (35 kcal/mol). The main reason of the lower barrier is the strong CO chemisorption, which was not obtained with the cluster approach. The lower oxidation activity of the Mg zeolite forms is due to the smaller number of active singlet MgOXMg species compared to those in the other alkaline earth zeolites.
Cite:
Rybakov A.A.
, Larin A.V.
, Zhidomirov G.M.
, Trubnikov D.N.
, Vercauteren D.P.
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models
Computational and Theoretical Chemistry. 2011. V.964. N1-3. P.108-115. DOI: 10.1016/j.comptc.2010.12.007 WOS Scopus РИНЦ
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models
Computational and Theoretical Chemistry. 2011. V.964. N1-3. P.108-115. DOI: 10.1016/j.comptc.2010.12.007 WOS Scopus РИНЦ
Dates:
Submitted: | Jul 15, 2010 |
Accepted: | Dec 8, 2010 |
Published online: | Dec 17, 2010 |
Published print: | Mar 1, 2011 |
Identifiers:
Web of science | WOS:000288916400017 |
Scopus | 2-s2.0-79960204101 |
Elibrary | 18058179 |
Chemical Abstracts | 2011:232822 |
Chemical Abstracts (print) | 156:398279 |
OpenAlex | W2008144273 |