TY - JOUR
T1 - Interaction of H2 with alkali-metal-exchanged zeolites
T2 - A quantum mechanical study
AU - Torres, F. Javier
AU - Vitillo, Jenny G.
AU - Civalleri, Bartolomeo
AU - Ricchiardi, Gabriele
AU - Zecchina, Adriano
PY - 2007
Y1 - 2007
N2 - 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.
AB - 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.
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U2 - 10.1021/jp0673765
DO - 10.1021/jp0673765
M3 - Article
AN - SCOPUS:33847697401
SN - 1932-7447
VL - 111
SP - 2505
EP - 2513
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 6
ER -