A computational study of CO2, N2, and CH4 adsorption in zeolites |
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| Authors: | E. García-Pérez J. B. Parra C. O. Ania A. García-Sánchez J. M. van Baten R. Krishna D. Dubbeldam S. Calero |
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| Affiliation: | (1) Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013 Seville, Spain;(2) Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080 Oviedo, Spain;(3) van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands;(4) Chemical and Biological Engineering Department, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA |
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| Abstract: | ![]()
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. |
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| Keywords: | Adsorption isotherms Zeolites Separations Carbon dioxide Methane Nitrogen |
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