Computational and variable temperature infrared spectroscopic studies on carbon monoxide adsorption on the zeolite Ca-A
2009
Abstract
Carbon monoxide adsorption on the LTA-type zeolite Ca-A was studied by a combination of variable-temperature infrared spectroscopy and computational methods involving periodic density functional calculations and correlation between stretching frequency and bond length of adsorbed CO (ωCO/rCO correlation). Based on agreement among calculated and experimental results, the main adsorption species identified were bridged Ca(2+)...CO...Ca(2+) complexes formed on dual cation sites constituted by a pair of nearby Ca(2+) cations.