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.

引用

页码：215 / 221

页数：7

共 50 条

[41] Synthesis, Magnetic Properties, and Magnetic Structure of a Natrochalcite Structural Variant, KMII2D3O2(MoO4)2 (M = Mn, Fe, or Co)
Maalej, Wassim
Vilminot, Serge
Andre, Gilles
Damay, Francoise
Elaoud, Zakaria
Mhiri, Tahar
Kurmoo, Mohamedally
INORGANIC CHEMISTRY, 2011, 50 (08) : 3286 - 3294
[42] PHASE CORRELATIONS IN NA2MOO4-AMOO4-AL2(MOO4)3 WHERE (A-SR, BA, PB, CU, MG, ZN, MN, CO, NI) SYSTEMS
KOZHEVNIKOVA, NM
MOKHOSOEV, MV
ALEKSEEV, FP
KHAZHEEVA, ZI
ABYKOVA, ER
TUDUPOVA, SD
ZHURNAL NEORGANICHESKOI KHIMII, 1989, 34 (07): : 1837 - 1839
[43] Ab initio insights into Na-ion diffusion and intercalation mechanism in alluaudite NaxMn2(MoO4)3 as cathode material for sodium-ion batteries
Serdtsev, A., V
Medvedeva, N., I
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 808
[44] ELECTRON-STRUCTURE OF ALLOYS NI3MN, NI3FE AND NI3CO
VOLODIN, SA
SIMAKOV, VI
TUKHFATULLIN, AA
IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII FIZIKA, 1986, 29 (11): : 108 - 111
[45] Mechanism of Sodium-Ion Diffusion in Alluaudite-Type Na5Sc(MoO4)4 from NMR Experiment and Ab Initio Calculations
Medvedeva, Nadezhda I.
Buzlukov, Anton L.
Skachkov, Alexander V.
Savina, Aleksandra A.
Morozov, Vladimir A.
Baklanova, Yana V.
Animitsa, Irina E.
Khaikina, Elena G.
Denisova, Tatiana A.
Solodovnikov, Sergey F.
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (08): : 4729 - 4738
[46] ELECTRONIC-STRUCTURE AND MAGNETISM OF KMF(3) (M=MN,FE,CO,NI)
PARI, G
JAYA, SM
ASOKAMANI, R
PHYSICAL REVIEW B, 1994, 50 (12): : 8166 - 8169
[47] Structural and comparative electrochemical study of M(II) oxalates, M = Mn, Fe, Co, Ni, Cu, Zn
Lopez, Maria C.
Tirado, J. L.
Perez Vicente, C.
JOURNAL OF POWER SOURCES, 2013, 227 : 65 - 71
[48] Microwave dielectric properties of Li2M2(MoO4)3 (M = Co, Ni) for LTCC applications
Huang C.-L.
Liou J.-N.
Tsai M.-H.
Huang W.-C.
International Journal of Ceramic Engineering and Science, 2020, 2 (03): : 130 - 139
[49] FE-57 MOSSBAUER SPECTROSCOPIC STUDY OF PEROVSKITE PHASES K(FE,M)F3,M=MN,CO,NI OR ZN
SILVER, J
DONALDSON, JD
INORGANIC & NUCLEAR CHEMISTRY LETTERS, 1976, 12 (10): : 795 - 798
[50] Electronic structure and bonding of the 3d transition metal borides, MB, M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu through all electron ab initio calculations
Tzeli, Demeter
Mavridis, Aristides
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (03):

← 1 2 3 4 5 →