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The stability and acid-base properties of  M O  N   2 O mixed oxides (where  M  = Be, Mg, Ca;   N   = Li, Na, K) are studied by using ab initio methods. It is demonstrated that (i) the basicity of such designed systems evaluated by estimation of electronic proton affinity and gas-phase basicity (defined as the electronic and Gibbs free energies of deprotonation processes for [ M O  N   2 O]H + ) were found significant (in the ranges of 272–333 and 260–322 kcal/mol, respectively); (ii) in each series of  M OLi 2 O/ M ONa 2 O/ M OK 2 O, the basicity increases with an increase of the atomic number of alkali metal involved; (ii) the Lewis acidity of the corresponding [ M O  N   2 O]H +  determined with respect to hydride anion (assessed as the electronic and Gibbs free energies of H −  detachment processes for [ M O  N   2 O]H 2 ) decreases as the basicity of the corresponding oxide increases. The thermodynamic stability of all [ M O  N   2 O]H 2  systems is confirmed by estimating the Gibbs free energies for the fragmentation processes yielding either H 2  or H 2 O.

Tracing the acid-base catalytic properties of MON2O mixed oxides (M = Be, Mg, Ca; N = Li, Na, K) by theoretical calculations