Computational screening of bimetallene for the composite lithium metal anode

Bimetallene AgMn or AgPt were screened out from 10 candidates to use as lithium metal anode with the excellent performance to suppress the growth of lithium dendrites. • It is well known that Li metal has the highest specific anode capacity of 3860 mAh g -1 , but the large volume change, unstable interface, uncontrollable interfacial chemical reaction, etc., presents serious challenges for the safety and cycle-lifetime. During the charging process, conductive Li could deposit on anode in unpredictable shapes to form dendrites, puncture the solid electrolyte interphase (SEI) layer, and finally cause serious safety accident at some point in the future. Therefore, it is meaningful that construction of a desirable anode to realize the spatial and morphology control over Li deposition and thus suppress the formation of lithium dendrites. In this work, we propose that using 2D bimetallene for the composite lithium anode might be an efficient way to mitigate the growth of lithium dendrites. Systematical first-principles calculations were performed to investigate the properties of Li deposition and diffusion on ten bimetallenes. As a result, AgMn and AgPt bimetallenes were screened out as the anode candidates with high-performance to regulate the uniform lithium deposition. AIMD simulations reveal that the strong interactions between Li metal with bimetallene would be beneficial to suppressing the growth of lithium dendrites. This paper may make important contributions to the development of high-performance anode for lithium metal battery, which is of interest to the readers of lithium battery communities. Formation of lithium dendrites and uncontrollable interfacial chemical reactions usually occurring at the anode of lithium ion batteries (LIBs) remain as a commonly concerning issue. We propose that using two-dimensional bimetallene for lithium metal anode framework to mitigate the growth of lithium dendrites. In this work, computational investigation has been performed to study the deposition and diffusion behaviors of lithium on ten bimetallenes. Basing on the deposition-diffusion theoretical model, our calculated results show that the large binding energy and low diffusion barrier are beneficial for the uniform deposition of lithium on bimetallenes. Due to the intrinsic properties of the high lithophilicity and large critical current density, AgPt and AgMn were selected for application for the composite lithium metal anode to effectively regulate Li nucleation and uniform growth. The molecular simulations demonstrate the AgMn bimetallene has the capability to suppress the lithium dendrites.