Ab Initio Study of NaMFe(MoO4)3 (M = Mn, Fe, Co, Ni, Zn): Electron Structure, Sodium Diffusion and Potentials

被引：0
|
作者：
Serdtsev, A., V [1 ]
Medvedeva, N., I [1 ]
机构：
[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg, Russia
来源：
PHYSICS OF THE SOLID STATE | 2022年 / 64卷 / 04期
关键词：
DFT calculations; density of states; molybdates; sodium diffusion; sodium extraction; ELECTROCHEMICAL PROPERTIES; POSITIVE ELECTRODE; CATHODE MATERIALS; CRYSTAL-STRUCTURE; ION; NA; LITHIUM; NAFEPO4; PERFORMANCE; INTERCALATION;
D O I：
10.1134/S1063783422050079
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structures of NaMFe(MoO4)(3) (M = Mn, Fe, Co, Ni, Zn) molybdates isostructural to alpha-NaFe2(MoO4)(3) or beta-NaFe2(MoO4)(3) is studied. Taking into account the electronic correlation in the Hubbard model, it is shown that these compounds are semiconductors with the band gap of 1.2-2.6 eV. The sodium diffusion pathways in the alpha-NaFe2(MoO4)(3) and beta-NaFe2(MoO4)(3) structures are determined, and it is shown that the energy barrier in the compounds with the beta-NaFe2(MoO4)(3) structure is almost twice lower. The simulation of sodium extraction shows that these molybdates must have a high potential from 3 to 5 V and insignificant changes in the volume and the formation enthalpy depend on the sodium content. According to the obtained data, low-symmetry NaMFe(MoO4)(3) (M = Mn, Fe, Co, Ni, Zn) molybdates exhibit diffusion properties and cathode voltage similar to those in the compounds of the NASICON structural type and also can be promising materials for sodium-ion batteries.
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页码：215 / 221
页数：7
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