Net W monolayer: A high-performance electrode material for Li-ion batteries

摘要

"Two-dimensional materials as electrodes" is believed to be one of the key solutions for the development of future battery technologies. Based on the first-principles calculations, we predict that a metallic carbon allotrope (net W), with high electrochemical performance, can be served as an anode material for Li-ion batteries (LIBs). The net W exhibits metallic conductivity, and the conductivity is excellently maintained after Li adsorption. Specifically, upon Li intercalation, only slight lattice variations ( 1.5%) occur, which ensures a good cycling stability. The low diffusion barriers of 0.4 eV and the moderate average open circuit voltage of 0.42 V are in between those of the currently used anodes, graphite, and TiO2. Most remarkably, the storage capacity can be up to 1675 mA h g(-1), which is about 4.5 times larger than that of the commercial graphite anode. The present findings identify that net W could be an excellent anode material for the application in LIBs. Published by AIP Publishing.