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

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

doi:10.1021/jp0673765

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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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 (Si_n-1AlO_nH _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 language	English (US)
Pages (from-to)	2505-2513
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	6
DOIs	https://doi.org/10.1021/jp0673765
State	Published - 2007
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "Interaction of H2 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.",

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

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