Computational screening of bimetallene for the composite lithium metal anode

Abstract

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 to 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.