A new empirical potential for zeolite with variable Si/Al ratio: Simulations vs. experiments

Thomas, AM and Nag, S and Yadav, DK and Uniyal, S and Uma, S and Subramanian, Y (2020) A new empirical potential for zeolite with variable Si/Al ratio: Simulations vs. experiments. In: Microporous and Mesoporous Materials, 300 .

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Abstract

A new empirical potential for zeolite framework is proposed as a function of Si/Al ratio. The potential is able to reproduce the variation in the lattice parameter with Si/Al ratio for faujasite obtained from literature and experiments reported in this work. We also report results of calculation with the proposed potential on zeolite A. Maximum deviation is 2.11 which is for Si/Al = 1.18. The atomic positions are within 10�4 of the experimental crystallographic positions. It is also able to reproduce the pressure-volume relationship and isothermal compressibility. Experimental heat of adsorption of methane in faujasite as well as the adsorption isotherms are also reproduced well. Infra-red spectra for siliceous faujasite shows good agreement with experimental spectra. It is shown that the distribution of aluminum atoms in the lattice has only a marginal role in the value of the lattice parameter.

Item Type:	Journal Article
Publication:	Microporous and Mesoporous Materials
Publisher:	Elsevier B.V.
Additional Information:	The copyright of this article belongs to Elsevier B.V.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	20 Aug 2020 08:50
Last Modified:	20 Aug 2020 08:50
URI:	http://eprints.iisc.ac.in/id/eprint/64944

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