ZW-21: A novel two-dimensional graphene-based anode material for the lithium-ion battery

Abstract

Recently, many efforts have been made to explore advanced anode materials for lithium-ion batteries. However, developing anode materials for lithium-ion batteries with excellent cycling, mechanical, and electronic properties remains a challenge. Herein, a novel two-dimensional (2-D) carbon anode material (named ZW-21) is searched using first principles, which consists of a regular arrangement of octagonal, hexagonal, and pentagonal carbon rings. The results imply that ZW-21 possesses a satisfactory capacity (634 mAh·g−1) and very impressive ionic conductivity (0.345 eV) compared with graphene. This is due to the adsorption structure of the 8-membered ring being more stable, the diffusion rate of the 5-membered ring being more efficient, and the 8–5–6-membered ring can reasonably coordinate the electronic properties. Notably, this work also investigated the mechanism of action of lithium-ion storage and release in detail by means of a particle-swarm intelligence optimization algorithm. Therefore, these interesting findings not only enrich the family of 2-D carbon materials but also provide a new strategy for designing anode materials for lithium-ion batteries.