Ultrahigh capacity 2D anode materials for lithium/sodium-ion batteries: an entirely planar B7P2 monolayer with suitable pore size and distribution

Abstract

Lithium-ion batteries (LIBs) are widely used energy storage devices, and sodium-ion batteries (SIBs) are promising alternatives to LIBs because sodium is of high abundance and low toxicity. However, a dominant obstacle for the advancement of LIBs and SIBs is the lack of high capacity anode materials, especially for SIBs. Here, we propose that three characteristics, namely appropriate pore size, suitable pore distribution, and an entirely planar topology, can help achieve ultrahigh capacity 2D anode materials. Under such guidelines, we constructed a B₇P₂ monolayer, and investigated its potential as a LIB/SIB anode material by means of density functional theory (DFT) computations. Encouragingly, the B₇P₂ monolayer possesses all the essential properties of a high-capacity LIB/SIB anode: its high stability ensures the experimental feasibility of synthesis, its metallicity does not change upon Li/Na adsorption and desorption, the Li/Na can well diffuse on the surface, and the open-circuit voltage is in a good range. Most importantly, the B₇P₂ monolayer has a high storage capacity of 3117 mA h g⁻¹ for both LIBs and SIBs, and this capacity value ranks among the highest for 2D SIB anode materials. This study offers us some good clues to design/discover other anode materials with ultrahigh capacities, and serves us another vivid example that (implicit and hidden) trends/rules in the literature can guide us in the design of functional materials more efficiently.