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Interaction of H<inf>2</inf> with alkali-metal-exchanged zeolites: A quantum mechanical study

Abstract:

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. © 2007 American Chemical Society.

Año de publicación:

2007

Keywords:

    Fuente:

    googlegoogle
    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química teórica
    • Mecánica cuántica

    Áreas temáticas:

    • Química física
    • Química inorgánica
    • Química analítica

    Contribuidores:

    Ricchiardi G.Ricchiardi G.
    Fernando Javier TorresFernando Javier Torres
    Civalleri B.Civalleri B.
    Vitillo J.G.Vitillo J.G.
    Zecchina A.Zecchina A.