Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles

Abstract Lithium metal is considered one of the most promising anode materials for application in next-generation batteries. 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. In this study, a series of reactive molecular dynamics (MD) simulations was performed to investigate the electrochemical dynamic reactions at the electrode/electrolyte interface. It allows quantitative characterization of morphological phenomena and real-time interfacial visualization of the dynamic growth of dead lithium and dendrites during repeated charging. 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 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.