Vacancy mediated fast sodium-conduction in halide sodalites: A theoretical study

Hussain, Fiaz1,2; Zhu, Jinlong3; Zhao, Yusheng1; Xia, Wei1

2023-10-01

10.1016/j.mtchem.2023.101746

MATERIALS TODAY CHEMISTRY   影响因子和分区

2468-5194

All-solid-state sodium-ion batteries (ASSSIBs) are viewed as a potential alternative to Li-ion batteries due to the advantages in safety and cost. Na-ion electrolytes are the key component of ASSSIBs and required to possess low electronic conductivity, high ionic conductivity, wide electrochemical stable window, and good electrode compatibility. Framework structures, like Na-8(AlSiO4)(6)X-2 (X = Cl, Br and I), receive broad research interest for catalysis, ion exchange and adsorption due to the interesting open structure. However, little attention is paid to such types of minerals for superionic conductors. In this investigation, a first-principles study using density functional theory and ab initio molecular dynamic simulations are carried out to predict electronic structure, thermodynamic interface stability and Na-ionic conductivity of Na-8(AlSiO4)(6)X-2, suggesting wide bandgaps (>6 eV) but extremely low ionic conductivity in perfect Na-8(AlSiO4)(6)X-2. By introducing artificial Na vacancy, three-dimensional diffusional pathway forms in the structure and generates significantly improved sodium conduction while maintaining the energetic and thermal stability, demonstrating the potential for ASSSIBs.

Solid-state battery Solid electrolyte AIMD simulation MSD Conductivity

SCI ; EI

英语

通讯

Science Foundation of Ningbo[2023J200] ; Shenzhen Science and Technology Program[KQTD20200820113047086]

Chemistry ; Materials Science

Chemistry, Multidisciplinary ; Materials Science, Multidisciplinary

WOS:001100579000001

ELSEVIER SCI LTD

20234014818002

Density functional theory ; Electronic structure ; Ion exchange ; Ionic conduction in solids ; Ionic conductivity ; Lithium-ion batteries ; Metal ions ; Molecular dynamics ; Sodium compounds ; Sodium-ion batteries ; Solid state devices ; Solid-State Batteries

Metallurgy:531.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Secondary Batteries:702.1.2 ; Semiconductor Devices and Integrated Circuits:714.2 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

Web of Science

1.Eastern Inst Technol, Eastern Inst Adv Study, Ningbo 315201, Peoples R China
2.Univ Jhang, Dept Phys, Jhang 35200, Punjab, Pakistan
3.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Hussain, Fiaz,Zhu, Jinlong,Zhao, Yusheng,et al. Vacancy mediated fast sodium-conduction in halide sodalites: A theoretical study[J]. MATERIALS TODAY CHEMISTRY,2023,33.

Hussain, Fiaz,Zhu, Jinlong,Zhao, Yusheng,&Xia, Wei.(2023).Vacancy mediated fast sodium-conduction in halide sodalites: A theoretical study.MATERIALS TODAY CHEMISTRY,33.

Hussain, Fiaz,et al."Vacancy mediated fast sodium-conduction in halide sodalites: A theoretical study".MATERIALS TODAY CHEMISTRY 33(2023).