This paper describes the use of Mott–Littleton calculations to study hydrocarbon molecules in zeolites. The energetics and the geometry of adsorption of methanol and ethene molecules inside the pores of silicalite and ZSM-5 zeolite are reported.
R. Vetrivel, C. R. A. Catlow and E. A. Colbourn, J. Chem. Soc., Faraday Trans. 2, 1989, 85, 497 DOI: 10.1039/F29898500497
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