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Computational and Variable‐Temperature Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on Zeolite Ca‐A
Authors:Angeles Pulido Dr  Petr Nachtigall Prof Dr  Montserrat Rodríguez Delgado Dr  Carlos Otero Areán Prof Dr
Institution:1. Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Science of the Czech Republic, Flemingovo nám 2, 166 10 Praha 6 (Czech Republic);2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 12840, Praha 2 (Czech Republic);3. Departamento de Química, Universidad de las Islas Baleares, E‐07122 Palma de Mallorca (Spain), Fax: (+34)? 971173426
Abstract:Bridged Ca 2+ ???CO???Ca 2+ complexes are formed on dual‐cation sites, constituted by a pair of nearby Ca2+ cations, when CO is adsorbed on zeolite Ca‐A. Two types of such species can be formed, designated S2–S1 and S1–S1 (see picture). Ca2+???CO monocarbonyl species are also identified, and at a relatively high CO equilibrium pressure, dicarbonyl complexes can also form.
image

Keywords:adsorption  calcium  density functional calculations  IR spectroscopy  zeolites
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