首页|Impact of lithium nitrate additives on the solid electrolyte interphase in lithium metal batteries

Impact of lithium nitrate additives on the solid electrolyte interphase in lithium metal batteries

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Lithium metal batteries(LMBs)represent a promising frontier in energy storage technology,offering high energy density but facing significant challenges.In this work,we address the critical challenge of lithium dendrite for-mation in LMBs,a key barrier to their efficiency and safety.Focusing on the potential of electrolyte additives,specifically lithium nitrate,to inhibit dendritic growth,we employ advanced multi-scale simulation techniques to explore the formation and properties of the solid electrolyte interphase(SEI)on the anode surface.Our study introduces a novel hybrid simulation methodology,HAIR(Hybrid ab initio and Reactive force field Molecular Dynamics),which combines ab initio molecular dynamics(AIMD)and reactive force field molecular dynamics(RMD).This approach allows for a more precise and reliable examination of the interaction mechanisms of nitrate additives within LMBs.Our findings demonstrate that lithium nitrate contributes to the formation of a stable and fast ionic conductor interface,effectively suppressing dendrite growth.These insights not only advance our un-derstanding of dendrite formation and mitigation strategies in lithium metal batteries,but also highlight the efficacy of HAIR as a pioneering tool for simulating complex chemical interactions in battery materials,offering significant implications for the broader field of energy storage technology.

Lithium metal batteriesDendrite suppressionSolid electrolyte interphaseHybrid ab initioReactive force field molecular dynamicsElectrolyte additives

Mengwen Wang、Qintao Sun、Yue Liu、Zhengan Yan、Qiyu Xu、Yuchen Wu、Tao Cheng

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Institute of Functional Nano & Soft Materials(FUNSOM),Jiangsu Key Laboratory of Advanced Negative Carbon Technologies,Soochow University,Suzhou,215123,Jiangsu,PR China

国家重点研发计划国家自然科学基金江苏省自然科学基金Suzhou Key Laboratory of Functional Nano & Soft Materials苏州纳米科技协同创新中心项目江苏高校优势学科建设工程项目高等学校学科创新引智计划(111计划)Joint International Research Laboratory of Carbon-Based Functional Materials and Devices

2022YFB250220022173066BK20230065

2024

10.1016/j.cjsc.2023.100203

结构化学
中国化学会 中国科学院福建物质结构研究所

结构化学

影响因子：0.44
ISSN：0254-5861
年,卷(期)：2024.43(2)
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