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 (Si n - 1 AlO n H 2 n, 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.
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Torres et al. (2007) studied this question.