Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability

We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage.