Abstract
Carbon monoxide adsorption on Na-FER was studied by a combination of variable-temperature IR spectroscopy and computational methods involving, mainly, periodic density functional theory and ωCO/rCO correlation. Both, C–O stretching frequency and interaction energy of adsorption complexes were investigated. Interplay between calculated and experimental results led to identification of the following adsorbed species: (i) C-down monocarbonyls formed on single Na+ sites, characterized by an infrared absorption band at 2175 cm−1; (ii) O-down isocarbonyls showing a characteristic IR absorption band at 2113 cm−1; and (iii) bridged Na+⋯CO⋯Na+ complexes formed on dual cation sites constituted by a pair of nearby Na+ ions, and characterized by an IR absorption band at 2158 cm−1. The bridged carbonyl complex was found to be about 4 kJ mol−1 more stable than the C-down monocarbonyl, despite its smaller C–O stretching frequency. The least stable adsorption complex is the O-down (isocarbonyl) species formed on single Na+ sites. Besides carrying out a detailed characterization of the CO/Na-FER system, investigation of the bridged CO complex on dual cation sites was one of the main aims pursued; such a novel type of CO adsorption complex was described very recently, for the first time, for the case of CO adsorbed on K-FER [J. Phys. Chem. B 110 (2006) 22542].
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