科研之友
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摘要
We performed density functional studies of electronic properties and mechanisms of hydrogen transport in Rb3II(SeO4)(2) crystal that represents technologically promising class M3II(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 establishing the continuous hydrogen transport and in achieving low activation energies of proton conduction that 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.
- 出版日期2011-8-19
