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author:

Wang, Lina (Wang, Lina.) [1] | Luo, Guangfu (Luo, Guangfu.) [2]

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EI

Abstract:

The electrode-electrolyte interfaces play pivotal roles in alkali-metal batteries, necessitating superior electrochemical stability, excellent electrical insulation, and high ionic conductivity. This study proposes using zeolites as interfacial protective layers owing to their inherently high stability with both alkali metals and high-voltage cathodes as well as exceptionally wide band gaps that minimize electron transport. To further pinpoint zeolites with rapid ionic diffusivity among their versatile structures, we devise a universal approach to explore diffusion dynamics in arbitrary structures. Through first-principles calculations, we identify the diffusion networks of Li+, Na+, and K+ in 22, 17, and 4 zeolites, respectively. Eventually, we predict 5, 7, and 3 zeolites as suitable interfacial protective layers for Li-, Na-, and K-metal batteries, respectively, each characterized by a diffusion barrier below 0.3 eV. This research automates the exploration of diffusion dynamics in complex materials and underscores the significant potential of zeolites as interfacial protective layers in alkali-metal batteries. © 2025 American Chemical Society.

Keyword:

Alkali metals Electrochemical electrodes Lithium compounds Palladium Potash Sodium alloys Sodium-ion batteries Zeolites

Community:

  • [ 1 ] [Wang, Lina]Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fujian, Fuzhou; 350108, China
  • [ 2 ] [Wang, Lina]Fujian Key Laboratory of Green Extraction and High-Value Utilization of New Energy Metals, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 3 ] [Wang, Lina]State Key Laboratory of Structural Chemistry, Fujian Provincial Key Laboratory of Materials and Techniques toward Hydrogen Energy, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 4 ] [Luo, Guangfu]Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen; 518055, China
  • [ 5 ] [Luo, Guangfu]Institute of Innovative Materials, Southern University of Science and Technology, Shenzhen; 518055, China

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Source :

ACS Applied Materials and Interfaces

ISSN: 1944-8244

Year: 2025

Issue: 9

Volume: 17

Page: 13960-13969

8 . 5 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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