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We performed density functional studies of electronic properties andmechanisms of hydrogen transport in Rb3H(SeO4)2 crystal which representstechnologically promising class M3H(XO4)2 of proton conductors (M=Rb,Cs, NH4;X=S,Se). The electronic structure calculations show a decisive role of latticedynamics in the process of proton migration. In the obtained revised mechanismof proton transport, the strong displacements of the vertex oxygens play a keyrole in the establishing the continuous hydrogen transport and in the achievinglow activation energies of proton conduction which is in contrast to thestandard two-stage Grotthuss mechanism of proton transport. Consequently, anyrealistic model description of proton transport should inevitably involve theinteractions with the sublattice of the XO4 groups.

Hydrogen transport in superionic system Rb3H(SeO4)2: a revised cooperative migration mechanism