. The workflow contains screening criterions of self-assembled molecule characteristics, electrochemical stability of molecules, chemical stability and ionic conductivity of interphase protection layer, and it can automatically capture targeted self-assembled molecules from the PubChem database.for selecting the most promising candidate molecules, and allows intelligent design of artificial interphase layer of Li metal anode by leveraging machine learning techniques.
Furthermore, the researchers revealed the structure-performance relationship between the molecule structural characteristics as well as theand the performance of the protection layer, where the quantum mechanical dipole and electrostatic potential of molecules were identified as significant descriptors to predict the energy barrier of Li diffusion through the hybrid protection layer.
They established a database consisting of 128 self-assembled organic molecule candidates selected from the PubChem database and suggested eight best molecules to favor constructing the inorganic-organic hybrid interphase layer at Li metal anode. These molecules with a terminated fluoride head group allow the formation of an LiF inner inorganic interphase that improves the stability and ionic conductivity of the interphase layer on the Li
anode, while the outer linear organic layer provides enriched 3D porous channels that facilitate Li diffusion and guide Li uniform deposition and suppress Li dendrite growth.," said Dr. Peng, corresponding author of the study.Qi Zhang et al, Data-driven discovery and intelligent design of artificial hybrid interphase layer for stabilizing lithium-metal anode,