MODELING THE INTERACTION OF MOLECULES WITH THE SILICA SURFACE HYDROXYL - AN OVERVIEW

High quality ab-initio computational results for the interaction of some molecules (carbon monoxide, water, ammonia, formaldehyde and nitrous oxide) with the silanol molecule H3SiOH 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.