Theoretical and Experimental Insights into Dendrite Growth in Lithium‐Metal Electrode

A stable lithium‐metal electrode can enable the shift from the Li‐ion batteries to the next generation chemistries such as Li−S and Li−O2 with significant gains in the energy density and sustainability. This transition, however, is hindered by the dendrite formation, high chemical reactivity, and volume changes of the Li electrode. Although recent advancements in computational and experimental research have deepened our understanding of these issues, the primary obstacles to the commercialization of the lithium‐metal batteries (LMBs) still persist. To address these challenges, a synergistic approach that combines computational and experimental strategies shows great promise. In this regard, this paper reviews the current experimental and theoretical understanding of the lithium‐metal electrodes in view of the initiation and growth mechanisms of the lithium dendrites and interface instability. Leveraging the strengths of both approaches can offer a holistic insight into the LMB performance and guide the development of innovative designs for electrolytes and electrodes that can enhance the stability and performance of the LMBs. Lithium metal is a key component of the battery technologies beyond Li‐ion enabling very high values of energy density. However, the aging of Li‐metal batteries (LMBs) is too fast due to the morphological instability of Li and the growth of dendrites. The coupling of experiment and modeling is a promising strategy to accelerate the discovery and optimization of the materials and electrodes for durable LMBs which is the topic of this review paper.