Advances and applications of computational simulations in the inhibition of lithium dendrite growth

The lithium metal anode has attracted much attention from researchers because of its extremely high theoretical capacity and most negative potential, but some problems caused by lithium dendrites grown on the lithium metal anode have seriously hindered its practical application. With the development of computer technology and the improvement of quantum chemical theory, theoretical calculations have become an effective tool to assist in the study of lithium dendrite growth. Firstly, this paper introduces computational simulation methods such as DFT-based first-principles calculations, molecular dynamics, and machine learning. Secondly, strategies to inhibit lithium dendrite formation are summarized for liquid and solid-state batteries, including the construction of stable SEI membranes, electrolyte modification, solid-state electrolyte development, etc. Finally, the research progress and applications of computational simulations for the inhibition of lithium dendrite growth in different battery systems in recent years are summarized.