Simulation of Solid Electrolyte Interface in Anode-Free Batteries

Anode-free lithium metal batteries represent promising candidates for achieving high-energy-density storage capacities. However, their limited cycle life, attributed to the heterogeneous deposition of lithium and the formation of dendrites, poses challenges that must be addressed. The Solid Electrolyte Interface (SEI) plays a crucial role in determining the capacity of these batteries. Consequently, strategically controlling the evolution of the SEI on the anode surface emerges as a key approach to attain desired properties and enhance performance in these devices [1].<br/><br/>Our proposed talk aims to shed light on the understanding of the SEI formation mechanism, with a specific focus on the degradation reactions of the electrolyte. The methodology employed for studying SEI evolution is based on classical molecular dynamics simulation using the REACT package. This approach enables the simulation of large-scale systems and longer periods compared to ab initio simulations [2]. The results can serve as an auxiliary tool for screening and selecting appropriate electrolytes that effectively guide SEI formation towards desired properties. Furthermore, an atomistic depiction of the SEI significantly contributes to an enhanced understanding of experimental observations. In conclusion, our research aims to make a substantial contribution to the selection of optimal electrolytes for SEI modulation and to improve the capabilities of anode-free batteries.<br/><br/><br/><br/>[1] Jagger, B; Pasta, M. Solid Electrolyte Interphases in Lithium Metal Batteries. Joule, 2023, 7, 1-17.<br/>[2] Alzate-Vargas, L.; Blau, S. M.; Spotte-Smith, E. W. C.; Allu, S.; Persson, K. A.; Fattebert, J.; Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions. J. Phys. Chem. C 2021, 125,18588−18596.