Abstract
The adsorption of CH3OH vapor at the surface of Ca-modified silica was studied by means of the combined use of an experimental and a theoretical approach. Parallel IR spectroscopic and microcalorimetric experiments were performed to describe quantitatively and energetically the surface features of nanosized Ca-modified specimens (A200/Cax, activated in mild conditions) as a function of Ca loading and in comparison with the unmodified parent silica (Aerosil 200). The presence of Ca species at the surface enhances the adsorption capacity with respect to the unmodified parent silica and creates a rather complex reactivity. Ab initio simulation provided microscopic information on the energetic of coordinated CH3OH adducts formed at the Ca sites (BE = 104 kJ/mol vs qdiff ∼ 100 kJ/mol) and on the possible reaction path toward products. The methoxylation of the surface, yielding Si−OCH3 and Ca−OH species (and not Ca−OCH3 and Si−OH) occurs only to a limited extent (30−40% of the total methanol uptake) and depends...
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