Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2010-02-19
Phys. Rev. B 84, 064303 (2011)
Physics
Condensed Matter
Statistical Mechanics
11 pages, 11 figures, to appear in Physical Review B
Scientific paper
10.1103/PhysRevB.84.064303
We performed density functional studies of electronic properties and mechanisms of hydrogen transport in Rb3H(SeO4)2 crystal which represents technologically promising class M3H(XO4)2 of proton conductors (M=Rb,Cs, NH4; X=S,Se). The electronic structure calculations show a decisive role of lattice dynamics in the process of proton migration. In the obtained revised mechanism of proton transport, the strong displacements of the vertex oxygens play a key role in the establishing the continuous hydrogen transport and in the achieving low activation energies of proton conduction which is in contrast to the standard two-stage Grotthuss mechanism of proton transport. Consequently, any realistic model description of proton transport should inevitably involve the interactions with the sublattice of the XO4 groups.
Hilczer B.
Pavlenko Natalia
Pawlowski A.
Pietraszko A.
Polomska M.
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