A computational study of CO2, N2 and CH4 adsorption in zeolites

García-Pérez, E. ; Parra, J. B. ; Ania, C. O. ; García-Sánchez, A. ; van Baten, J. M. ; Krishna, R. ; Dubbeldam, D. ; Calero, S. (2007) A computational study of CO2, N2 and CH4 adsorption in zeolites Adsorption, 13 (5-6). pp. 469-476. ISSN 0929-5607

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Official URL: http://www.springerlink.com/content/152t8407268m66...

Related URL: http://dx.doi.org/10.1007/s10450-007-9039-z


The adsorption properties of CO2, N2 and CH4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO2/CH4, 50:50 CO2/N2, 10:90 CO2/N2 and 5:90:5 CO2/N2/CH4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO2 over N2 and CH4 that varies with the type of crystal and with the mixture bulk composition.

Item Type:Article
Source:Copyright of this article belongs to Springer.
Keywords:Adsorption Isotherms; Zeolites; Separations; Carbon Dioxide; Methane; Nitrogen
ID Code:65363
Deposited On:17 Oct 2011 03:26
Last Modified:17 Oct 2011 03:26

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