Mechanism of the Ammonia Molecules Protonation on the Naturally Oxidized Silicon Surface

The protonation of a single ammonia molecule in the presence of several (1-5) water molecules on the surface of the hydroxylated β-cristobalite surface was studied by means of density functional method with the potential B3LYP using 6-311 ++ g (d, p) basis set in the cluster approximation. The important role of surface OH-groups and H2O molecules in this process is shown. The energy required for the ammonia molecule protonation decreases with the number of adsorbed H2O molecules in the vicinity of this molecule, and the protonation becomes energetically favorable when the adsorbed water molecules form more than one layer. The phenomenon of Si natural surface charging in wet ammonia vapors can also be explained by protonation of NH3 molecules.