From material structural feature to the functional feature

doi:10.19799/j.cnki.2095-4239.2023.0488

Abstract

Abstract:

In recent years, body-centered-cubic (bcc)?-type anion framework has been considered as a deft structural design descriptor for identifying unexplored potential sulfide lithium-ion conductors (SICs). However, the bcc guidance must be completed, and other factors impacting lithium diffusion must be considered. Therefore, they are not always useful in the design of new lithium-ion conductors. In this study, based on previous works, we investigated the lithium-ion hopping and diffusion mechanisms in sulfides. We discussed how the local structural environment impacts lithium hopping from site to site in a micro-manner and how the chemical composition impacts diffusion in a macro-manner. In conclusion, we proved that the zero-transition-metal (0-TM) coordinated channel is essential for the facile hopping of lithium ions, and macro-diffusion can be expected in the materials only if the contents of 0-TM channels exceed the penetrating thresholds. Our study provides a more thorough interpretation of the sulfides' lithium diffusion mechanism and directly connects the structural and functional features of the material.

Key words: lithium ionconductors, ion framework, lithium ion diffusion, diffusion coefficient

CLC Number:

TK 02

Youman ZHAO, Yang HUANG, Li XIONG, Haijun LIN. From material structural feature to the functional feature[J]. Energy Storage Science and Technology, 2023, 12(11): 3287-3298.

Figures/Tables 11

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