![]() This trend, in which lithium ions preferentially precipitate at these local sites, can be exaggerated further during subsequent charging cycles, thereby causing rapid growth of lithium filaments and dendrites. Because the SEI layer is inevitably inhomogeneous in terms of both microstructure and chemical composition, the incoming lithium flux from the cathode navigates to the crystalline anode through pathways composed of low-density atoms during repeated charging 7, 8. Owing to the high negative electrochemical potential of lithium, a thin passivating SEI film is formed on the anode surface by the reduction reaction of organic electrolytes with lithium metal 6. Parasitic electrochemical dynamic reactions in the solid electrolyte interphase (SEI) ultimately result in internal short-circuiting between electrodes and poor battery cycle performance 5. Some such issues are uncontrolled dendrite formation, large volume changes, and irreversible electrolyte degradation reactions inherent in lithium-metal-based batteries, resulting in severe safety concerns and low Coulombic efficiency 3, 4. Despite the excellent electrochemical properties of lithium metal, long-standing issues remain that hinder the practical application of lithium metal anodes in portable electronics. standard hydrogen electrode), and low ionization energy (5.39 eV) compared to other elements in the periodic table 1, 2. Lithium metal is an ideal high-energy-density material because of its high specific capacity (3860 mAh g −1), low reduction potential (−3.040 V vs. It was confirmed that beneficial decomposition reactions between electrolyte components form a protective film on the anode surface, suppressing large interphase volume changes and unnecessary degradation reactions. This computational protocol was utilized to investigate the dendrite mitigation mechanism when an electrolyte additive (hydrogen fluoride) is dissolved in an organic ethylene carbonate (EC) electrolyte solvent. It allows quantitative characterization of morphological phenomena and real-time interfacial visualization of the dynamic growth of dead lithium and dendrites during repeated charging. In this study, a series of reactive molecular dynamics (MD) simulations was performed to investigate the electrochemical dynamic reactions at the electrode/electrolyte interface. However, despite decades of research, practical application of lithium metal batteries has not yet been achieved because the fundamental interfacial mechanism of lithium dendrite growth is not yet fully understood. Lithium metal is considered one of the most promising anode materials for application in next-generation batteries. ![]()
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