title: Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites--the interplay of infrared spectroscopy and theoretical calculations.
abstract: 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.
authors.affiliation: Departamento de Química, Universidad de las Islas Baleares, E-07122 Palma de Mallorca, Spain. dqueep0@uib.es
authors.forename: C
authors.initials: C
authors.lastname: Otero Areán
authors.forename: D
authors.initials: D
authors.lastname: Nachtigallová
authors.forename: P
authors.initials: P
authors.lastname: Nachtigall
authors.forename: E
authors.initials: E
authors.lastname: Garrone
authors.forename: M
authors.initials: M
authors.lastname: Rodríguez Delgado