Revealing sodium-ion diffusion in alluaudite-type Na4-2xM1-x(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

被引：7
作者：
Buzlukov, A. L. [1 ]
Medvedeva, N., I [2 ]
Suetin, D., V [2 ]
Serdtsev, A., V [2 ]
Baklanova, Y., V [2 ]
Solodovnikov, S. F. [3 ]
Tyutyunnik, A. P. [2 ]
Denisova, T. A. [2 ]
Gulyaeva, O. A. [3 ]
机构：
[1] Russian Acad Sci, Inst Met Phys, Ural Branch, Ekaterinburg 620137, Russia
[2] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia
[3] Russian Acad Sci, Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2021年 / 293卷
基金：
俄罗斯科学基金会;
关键词：
Alluaudite; Molybdates; Sodium diffusion; NMR; DFT calculations; CATHODE CANDIDATE; CRYSTAL-CHEMISTRY; DOUBLE MOLYBDATES; NA; BATTERIES; LITHIUM; CONDUCTIVITY; MECHANISMS; TUNGSTATE; MOBILITY;
D O I：
10.1016/j.jssc.2020.121800
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Alluaudite-type compounds are currently considered as a promising class of materials for sodium-ion batteries, and understanding of the diffusion processes in them is very important. Using the Na-23 MAS NMR and ab initio calculations, we established the mechanism of sodium diffusion in Na4-2xM1-x(MoO4)(3) (M = Mg, Zn, Cd) depending on the type of M-element and x. A comparison of the results obtained for various alluaudite-type compounds shows the crucial effect of the M-cation on the Na-ion dynamics in this class of materials. Higher concentration and charge of M-element increase the concentration of vacancies in the Na-sublattice and enhance the sodium mobility. Moreover, the Na dynamics increases with the M-ion size. The occupancy of the M site and the type of T atom in the TO4 group also determine the mechanism of sodium diffusion in alluaudites, whether it is one-dimensional or two-dimensional. These findings may help a deeper understanding of sodium diffusion processes in alluaudite-type compounds and their development as materials for sodium-ion batteries.
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页数：9
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