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Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

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Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013 Seville, Spain, Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands, Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080 Oviedo, Spain, and Process & Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands
* To whom correspondence should be addressed. E-mail: [email protected]
†University Pablo de Olavide.
‡University of Amsterdam.
§Instituto Nacional de Carbón (CSIC).
⊥Delft University of Technology.
Cite this: J. Phys. Chem. C 2009, 113, 20, 8814–8820
Publication Date (Web):April 23, 2009
https://doi.org/10.1021/jp810871f
Copyright © 2009 American Chemical Society
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Abstract

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We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in a variety of zeolites with different topologies and compositions. The force field parameters were obtained by fitting to our own experimental data and validated with available data taken from the literature. The novelty of this force field is that it is fully transferable between different zeolite framework types, and therefore, it is applicable to all possible Si/Al ratios (with sodium as extra-framework cation) and for the first time affording the prediction of topology-specific and chemical composition-specific adsorption properties.

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