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A density functional study of molecular adsorption in zeolites

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Abstract

Non-local density functional theory has been used to investigate the adsorption of water, methanol and ammonia on cluster representations for zeolites. Only in the case of ammonia is the chemisorbed ion pair complex found to be a minimum, while binding energies are close to the lower bounds of experimental values. Large frequency shifts are found for hydroxyl stretching modes, particularly as the loading of adsorbate is increased.

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  1. Department of Chemistry, Imperial College of Science, Technology and Medicine, SW7 2AY, South Kensington, UK

    Julian D. Gale

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Gale, J.D. A density functional study of molecular adsorption in zeolites. Top Catal 3, 169–194 (1996). https://doi.org/10.1007/BF02431184

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