Topological semimetal porous carbon as a high-performance anode for Li-ion batteries

Abstract

Motivated by the advantages of inherent high electronic conductivity and ordered porosity of topological semimetal monoclinic C₁₆ (m-C₁₆), we explore its possible use as a lithium-ion battery anode material. Using state-of-the-art theoretical calculations, we show that the m-C₁₆ structure has a high specific capacity of 558 mA h g⁻¹, a low Li ion diffusion energy barrier of 0.25 eV, and a small volume change of 3.6% during charging/discharging operation. The overall performance of m-C₁₆ is superior to that of topological semimetal body-centered orthorhombic C₁₆ (bco-C₁₆) reported recently with corresponding values of 558 mA h g⁻¹, 0.53 eV and 13.4%. This study further expands the family of porous topological carbon for high-performance anode materials going beyond the commercially used graphite.