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

Significance The 2016 Nobel Prize in Physics highlighted the importance of topological state in science and technology. Here we explore the possibility of using all-carbon-based topological semimetal (ACTS) for lithium-ion battery anode material based on the merits of intrinsic high electronic conductivity and ordered porosity. Using state-of-the-art theoretical calculations, we do show, by taking topological semimetal bco-C 16 as an example, that ACTS structures can be promising anode materials with high specific capacity, fast ion kinetics, and slight volume change during operation. Our study would not only pave a pathway for design of high-performance anode materials going beyond the commercially used graphite but would also encourage further theoretical studies on topological phases of carbon materials.