Abstract
High quality ab-initio computational results for the interaction of some molecules (carbon monoxide, water, ammonia, formaldehyde and nitrous oxide) with the silanol molecule H 3SiOH taken as representative of the silica isolated hydroxyl are reviewed and discussed. It is shown that the interactions have the features typical of hydrogen bonding and yield a coherent set of data. Comparison with experiment indicates that silanol, though probably somewhat less acidic than the surface species, is a good model for the silica hydroxyl.
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