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

AuthorsGarcía-Pérez, E.; Parra Soto, José Bernardo ; Ovín Ania, María Concepción ; García Sánchez, Antonio ; Van Baten, J. M.; Krishna, R.; Dubbeldam, D.; Calero, S.
KeywordsAdsorption isotherms
Carbon dioxide
Issue Date20-Sep-2007
CitationAdsorption 13(5-6): 469-476 (2007)
AbstractThe 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.
Description8 pages, 8 figures.-- Printed version published Dec 2007.
Publisher version (URL)http://dx.doi.org/10.1007/s10450-007-9039-z
Appears in Collections:(INCAR) Artículos
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