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arXiv · 1002.3745

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

N. Pavlenko·A. Pietraszko·A. Pawlowski·M. Polomska·I. V. Stasyuk·B. Hilczer
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Abstract

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.

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BibTeXRIS

N. Pavlenko, A. Pietraszko, A. Pawlowski, M. Polomska, I. V. Stasyuk, B. Hilczer. 2011-07-26. Hydrogen transport in superionic system Rb3H(SeO4)2: a revised cooperative migration mechanism. https://doi.org/10.1103/physrevb.84.064303

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