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

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

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

44 Citas (Scopus)

Resumen

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.

Idioma originalInglés estadounidense
Páginas (desde-hasta)2505-2513
Número de páginas9
PublicaciónJournal of Physical Chemistry C
Volumen111
N.º6
DOI
EstadoPublicada - 2007
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Energía (todo)
  • Química física y teórica
  • Superficies, recubrimientos y láminas

Citar esto