A computational study of CO 2 , N 2 , and CH 4 adsorption in zeolites
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A computational study of CO2 , N2 , and CH4 adsorption in zeolites E. García-Pérez · J.B. Parra · C.O. Ania · A. García-Sánchez · J.M. van Baten · R. Krishna · D. Dubbeldam · S. Calero
Received: 23 April 2007 / Revised: 25 July 2007 / Accepted: 25 July 2007 / Published online: 20 September 2007 © Springer Science+Business Media, LLC 2007
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. Keywords Adsorption isotherms · Zeolites · Separations · Carbon dioxide · Methane · Nitrogen
E. García-Pérez · S. Calero () Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013 Seville, Spain e-mail: [email protected] J.B. Parra · C.O. Ania Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080 Oviedo, Spain A. García-Sánchez · J.M. van Baten · R. Krishna van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands D. Dubbeldam Chemical and Biological Engineering Department, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA
Abbreviations p Pressure, Pa po Saturation pressure, Pa qSi Point charge of silicon qO Point charge of oxygen
1 Introduction The development of new advanced adsorbents for gas separation in many industrial applications via adsorption processes is receiving increasing attention. These materials need to be characterized for a wide variety of gases. Zeolites as adsorbents are rapidly becoming the technology of choice for the petroleum and chemical industry for minimizing emissions to the environment, of mainly volatile organic compounds. Besides their well-known importance in many industrial catalytic processes, zeolites are currently finding broad applications in industry, especially in environmentally sensitive industrial processes. Separation of methane, nitrogen, and carbon dioxide mixtures is a challenging research topic for both environmental and economical reasons. From the environmental point of view, it is necessary to develop effective separation technologies to reduce the carbon dioxide emissions that are noticeably increasing due to the use of fossil fuels. From the economical point of view, the removal of carbon dioxide from natural gas and the recovery of methane from landfill gas (containing methane, carbon dioxide and small amo
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