超离子系统Rb3H（SeO4）2中氢的输运：一种修正的合作迁移机制
Hydrogen transport in superionic system Rb3H(SeO4)2: a revised cooperative migration mechanism
摘要：
本文对具有技术前景的质子导体M3 H（XO 4）2（M=Rb，Cs，NH 4; X=S，Se）晶体Rb 3 H（SeO 4）2的电子性质和氢输运机制进行了密度泛函研究。电子结构计算表明，晶格动力学在质子迁移过程中起着决定性的作用。在得到的质子传输的修正机制中，顶点氧的强位移在建立连续的氢传输和实现低活化能的质子传导中起着关键作用，这与质子传输的标准两阶段Grotthuss机制相反。因此，任何现实的质子输运模型的描述应该不可避免地涉及与XO 4基团的亚晶格的相互作用。
英文摘要：
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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