Interaction of H2 with alkali-metal-exchanged zeolites: A quantum mechanical study

F. Javier Torres, Jenny G. Vitillo, Bartolomeo Civalleri, Gabriele Ricchiardi, Adriano Zecchina

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Recently, zeolites have been proposed as media for hydrogen by means of molecular adsorption. The interaction of a dihydrogen molecule on alkali metal ions in high-silica zeolites has been theoretically studied in cluster and periodic models at the B3-LYP level of theory. The cluster models have been obtained by embedding Li+, Na+, and K+ in aluminosilicate rings of different sizes (Sin-1AlOnH 2n, 4 ≤ n ≤ 6). The structure of Li, Na, and K-exchanged chabazite with Si/Al =11:1 has been adopted as the periodic model. In both cases, the hydrogen molecule interacts side-on with the cations, forming T-shaped complexes. The results have been compared with similar data obtained for bare cations and previous experimental studies. Furthermore, the necessity of employing correlated methods for a proper description of the interaction has been verified at the MP2 level.

Original languageEnglish (US)
Pages (from-to)2505-2513
Number of pages9
JournalJournal of Physical Chemistry C
Issue number6
StatePublished - May 24 2007

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    Torres, F. J., Vitillo, J. G., Civalleri, B., Ricchiardi, G., & Zecchina, A. (2007). Interaction of H2 with alkali-metal-exchanged zeolites: A quantum mechanical study. Journal of Physical Chemistry C, 111(6), 2505-2513.