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Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites--the interplay of infrared spectroscopy and theoretical calculations.

Otero Areán C, Nachtigallová D, Nachtigall P, Garrone E, Rodríguez Delgado M

Departamento de Química, Universidad de las Islas Baleares, E-07122 Palma de Mallorca, Spain. dqueep0@uib.es

Detailed understanding of weak solid-gas interactions giving rise to reversible gas adsorption on zeolites and related materials is relevant to both, fundamental studies on gas adsorption and potential improvement on a number of (adsorption based) technological processes. Combination of variable-temperature infrared spectroscopy with theoretical calculations constitutes a fruitful approach towards both of these aims. Such an approach is demonstrated here (mainly) by reviewing recent studies on hydrogen and carbon monoxide adsorption (at a low temperature) on alkali-metal exchanged ferrierite. However, the methodology discussed, which involves the interplay of experimental measurements and theoretical calculations at the periodic DFT level, should be equally valid for many other gas-solid systems. Specific aspects considered are the identification of gas adsorption complexes and thermodynamic studies related to standard adsorption enthalpy and entropy.

Published 14 March 2007 in Phys Chem Chem Phys, 9(12): 1421-37.
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