Quantum chemical modeling of the structure and stability of hydrated and sulfated stannic acid complexes

Various H2SnO3 complexes and their hydrated and sulfated derivatives are calculated within the framework of the cluster approximation with the B3LYP, omega B97XD DFT functionals and the LanL2DZ(Sn), 6-31G**(O,S,H) and DGDZVP basis sets, and taking into account periodic boundary conditions with the PBE functional and the basis of the projector-augmented plane waves PAW. It was found that among the considered hydrated forms, the most energetically preferred are nanostructures in the form of ultrathin bars with a Sn2O2 cross section of the composition SnO2/1.5H2O and SnO2/2H2O. For sulfated complexes, two types of structures can be formed: with H2SO4 molecules adsorbed onto the surface of the hydrate shell around SnO2, and more stable structures with SO42- anions directly bound to Sn atoms on the surface of the tin oxide backbone.