Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites

Larin, A.V.; Rybakov, A.A.; Zhidomirov, G.M.; Mace, A.; Laaksonen, A.; Vercauteren, D.P.

Статья опубликована в высокорейтинговом журнале

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.

Авторы: Larin Alexander V., Rybakov Andrey A., Zhidomirov Georgii M., Mace Amber, Laaksonen Aatto, Vercauteren Daniel P.
Журнал: Journal of Catalysis
Том: 281
Номер: 2
Год издания: 2011
Издательство: Academic Press
Местоположение издательства: United States
Первая страница: 212
Последняя страница: 221
DOI: 10.1016/j.jcat.2011.05.002
Аннотация: In our paper, we show that carbonates can be formed with almost no energetic barrier from CO(2) and metal-oxide binuclear MO(x)M species (M = Mg, Ca, Sr, Ba, with X = 1-4, depending on the cation) in alkaline earth zeolites, mordenite (MOR) and phillipsite (PHI), on the basis of quantum mechanical density functional theory (DFT) calculations at both isolated cluster and 3D periodic levels. The participation of MO(x)M species (X = 1 and 3) explains the source of the third O atom in CO(3) species in dehydrated zeolites, on the basis of a good agreement between the calculated and experimental positions of the asymmetric and symmetric CO(3) vibration bands, of the ratio of their intensities, and of the weak dependence versus the cation and framework type. The reaction of formation of dimethylcarbonate from CaCO(3)Ca in the 8-membered (8R) ring of MOR and methanol has also been considered, suggesting the carbonate activity as the source of CO(2) at elevated temperatures. Crown Copyright (C) 2011 Published by Elsevier Inc. All rights reserved.
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Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolitesстатья

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