Revealing sodium-ion diffusion in alluaudite-type Na4–2M1+(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

Revealing sodium-ion diffusion in alluaudite-type Na4–2M1+(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies Научная публикация

Журнал

Journal of Solid State Chemistry
ISSN: 0022-4596 , E-ISSN: 1095-726X

Вых. Данные

Год: 2021, Том: 293, Номер статьи : 121800, Страниц : 9 DOI: 10.1016/j.jssc.2020.121800

Ключевые слова

Alluaudite; Molybdates; Sodium diffusion; NMR; DFT calculations

Авторы

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.А. ² , Gulyaeva O.A. ³

Организации

1	Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620137, Ekaterinburg, Russia
2	Institute of Solid State Chemistry, Russian Academy of Sciences, Ural Branch, 620990, Ekaterinburg, Russia
3	Institute of Inorganic Chemistry, Russian Academy of Sciences, Siberian Branch, 630090, Novosibirsk, Russia

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 23Na 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.

Buzlukov A.L. , Medvedeva N.I. , Suetin D.V. , Serdtsev A.V. , Baklanova Y.V. , Solodovnikov S.F. , Tyutyunnik A.P. , Denisova T.А. , Gulyaeva O.A.
Revealing sodium-ion diffusion in alluaudite-type Na4–2M1+(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies
Journal of Solid State Chemistry. 2021. V.293. 121800 :1-9. DOI: 10.1016/j.jssc.2020.121800 WOS OpenAlex

Поступила в редакцию:	26 авг. 2020 г.
Принята к публикации:	17 окт. 2020 г.
Опубликована online:	19 окт. 2020 г.
Опубликована в печати:	10 янв. 2021 г.

Web of science:	WOS:000596313400049
OpenAlex:	W3093594400

БД	Цитирований
Web of science	8
OpenAlex	9