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Related Experiment Video

Updated: May 16, 2025

Screening of Coatings for an All-Solid-State Battery Using In Situ Transmission Electron Microscopy

Screening of Coatings for an All-Solid-State Battery Using In Situ Transmission Electron Microscopy

Published on: January 20, 2023

Observing Li Nucleation at the Li Metal-Solid Electrolyte Interface in All-Solid-State Batteries.

Yun An¹, Taiping Hu^1,2, Quanquan Pang¹

¹Beijing Key Laboratory for Theory and Technology of Advanced Battery Materials, School of Materials Science and Engineering, Peking University, Beijing 100871, China.

|April 2, 2025

Summary

Lithium dendrites in all-solid-state lithium batteries initiate within the solid-electrolyte interphase (SEI), not the anode surface. This discovery, revealed by molecular dynamics simulations, is key to preventing dendrite growth and improving battery safety.

Keywords:

Li cluster nucleation Li metal solid electrolyte interface enhanced sampling machine learning potential molecular simulations solid electrolyte interphase

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Area of Science:

Materials Science
Electrochemistry
Computational Chemistry

Background:

All-solid-state lithium batteries (ASSLBs) offer enhanced energy density and safety.
Lithium (Li) dendrite formation remains a critical barrier to ASSLB practical application.
The precise nucleation site of Li dendrites is not fully understood.

Purpose of the Study:

To investigate the atomic-level mechanism of Li cluster nucleation and formation at the Li anode/solid electrolyte interface.
To clarify the initial location of Li dendrite formation in ASSLBs.

Main Methods:

Deep-potential molecular dynamics simulations.
Enhanced sampling techniques.
Analysis of local electronic structure within the solid-electrolyte interphase (SEI).

Main Results:

Li clusters were observed to form initially within the SEI, approximately 1 nm from the Li anode/SEI boundary.
The local electronic structure of the SEI, specifically a decreased band gap, facilitates Li cluster formation.
This decreased band gap enables electronic conduction through the SEI and reduction of Li+ ions to metallic Li atoms.

Conclusions:

Li dendrite nucleation in ASSLBs originates within the SEI, challenging previous assumptions.
The electronic properties of the SEI play a crucial role in Li dendrite initiation.
Findings provide atomic-level insights to guide strategies for inhibiting Li dendrite growth in ASSLBs.