Change search
ReferencesLink to record
Permanent link

Direct link
Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0002-0323-0210
Show others and affiliations
2011 (English)In: Journal of Catalysis, ISSN 0021-9517, E-ISSN 1090-2694, Vol. 281, no 2, 212-221 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 281, no 2, 212-221 p.
Keyword [en]
Carbon dioxide, Carbonate, Alkaline earth zeolites, Density functional theory, Periodic conditions, Infrared spectra
National Category
Chemical Sciences
URN: urn:nbn:se:su:diva-66587DOI: 10.1016/j.jcat.2011.05.002ISI: 000293422100002OAI: diva2:468546
authorCount :6Available from: 2011-12-21 Created: 2011-12-20 Last updated: 2015-01-22Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Mace, AmberLaaksonen, Aatto
By organisation
Department of Materials and Environmental Chemistry (MMK)
In the same journal
Journal of Catalysis
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 17 hits
ReferencesLink to record
Permanent link

Direct link