ABSTRACT High-quality ab-initio computational results for the interaction of some molecules (dihydrogen, carbon monoxide, water, ammonia, formaldehyde, nitrous oxide and methanol) with the silanol molecule H2SiOH taken as representative of the isolated hydroxyl at the silica surface are reviewed and discussed. The self-interaction of silanol is used to mimic interacting hydroxyls at the silica surface. The interaction, have 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 species actually present on silica, is a quite satisfactory model for such hydroxyl. The major role of electrostatics in the H-bonding formation is evidenced.
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