Carbonates in Zeolites: Formation, Properties, Reactivity Full article
Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Output data | Year: 2015, Volume: 115, Pages: 1709-1717 Pages count : 9 DOI: 10.1002/qua.24994 | ||||||
Tags | carbon dioxide, carbonates, carbonylation, DFT, zeolites | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | Fund for Scientific Research | 2.4520.11 |
Abstract:
Two possible schemes of carbonate formation (with and without water participation) in cationic form zeolites are considered. Activation energy for the formation of hydrogen carbonate in NaX zeolite from water and carbon dioxide is calculated at the DFT level with periodic boundary conditions, while the problems of modeling the formation of symmetric carbonate in the same zeolite are discussed. The formation of copper carbonate is studied using binuclear CuOCu clustersfrom CO2 where the influence of water on the barrier is discussed. The questions related to DFT application to binuclear copper clusters are also considered by comparison with the data obtained at the MP2 level. The reactivity of copper carbonate is tested in the reaction with methanol.
Cite:
Rybakov A.A.
, Bryukhanov I.A.
, Larin A.V.
, Zhidomirov G.M.
Carbonates in Zeolites: Formation, Properties, Reactivity
International Journal of Quantum Chemistry. 2015. V.115. P.1709-1717. DOI: 10.1002/qua.24994 WOS Scopus РИНЦ
Carbonates in Zeolites: Formation, Properties, Reactivity
International Journal of Quantum Chemistry. 2015. V.115. P.1709-1717. DOI: 10.1002/qua.24994 WOS Scopus РИНЦ
Dates:
Submitted: | Apr 30, 2015 |
Accepted: | Jul 30, 2015 |
Published online: | Sep 7, 2015 |
Published print: | Dec 15, 2015 |
Identifiers:
Web of science | WOS:000363879400002 |
Scopus | 2-s2.0-84946482159 |
Elibrary | 24969162 |
Chemical Abstracts | 2015:1449247 |
OpenAlex | W2110838672 |