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

作     者：Mengwen Wang Qintao Sun Yue Liu Zhengan Yan Qiyu Xu Yuchen Wu Tao Cheng 

作者机构：Institute of Functional Nano&Soft Materials(FUNSOM)Jiangsu Key Laboratory of Advanced Negative Carbon TechnologiesSoochow UniversitySuzhou215123JiangsuPR China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2024年第43卷第2期

页      面：17-23页

核心收录：

学科分类：081704[工学-应用化学] 0808[工学-电气工程] 08[工学] 0817[工学-化学工程与技术] 

基　　金：support from National Key Research and Development Program of China(No.2022YFB2502200) National Natural Science Foundation of China(22173066) Natural Science Foundation of Jiangsu Province(BK20230065) Suzhou Key Laboratory of Functional Nano&Soft Materials Collaborative Innovation Center of Suzhou Nano Science&Technology Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD) the 111 Project Joint International Research Laboratory of Carbon-Based Functional Materials and Devices 

主　　题：Lithium metal batteries Dendrite suppression Solid electrolyte interphase Hybrid ab initio Reactive force field molecular dynamics Electrolyte additives 

摘      要：Lithium metal batteries(LMBs)represent a promising frontier in energy storage technology,offering high energy density but facing significant *** this work,we address the critical challenge of lithium dendrite for-mation in LMBs,a key barrier to their efficiency and *** 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 *** 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 *** findings demonstrate that lithium nitrate contributes to the formation of a stable and fast ionic conductor interface,effectively suppressing dendrite *** 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.