All-carbon-based porous topological semimetal for Li-ion battery anode material

Abstract

Topological state of matter and lithium batteries are currently two hot topics in science and technology. Here we combine these two by exploring the possibility of using all-carbon-based porous topological semimetal for lithium battery anode material. Based on density-functional theory and the cluster-expansion method, we find that the recently identified topological semimetal bco-C16 is a promising anode material with higher specific capacity (Li-C4) than that of the commonly used graphite anode (Li-C6), and Li ions in bco-C16 exhibit a remarkable one-dimensional (1D) migration feature, and the ion diffusion channels are robust against the compressive and tensile strains during charging/discharging. Moreover, the energy barrier decreases with increasing Li insertion and can reach 0.019 eV at high Li ion concentration; the average voltage is as low as 0.23 V, and the volume change during the operation is comparable to that of graphite. These intriguing theoretical findings would stimulate experimental work on topological carbon materials.