Abstract
Li ion storage performance of the single-walled black phosphorene nanotube (PNT), which is considered as potential anode materials for high-performance Li-ion batteries (LIBs), is studied from first-principles calculations. The Li ion adsorption, diffusion and structural evolution of the one-dimensional armchair type PNT (aPNT) upon Li intercalation on the inside (in-PNT) and outside (out-PNT) surfaces were explored, comparing with that of the two-dimensional phosphorene (Psheet). A maximum Li storage capacity (at the intercalated state of Li22P44) is evaluated to be 432 mAh/g. It is also shown that the in-PNT system has higher adsorption energy and lower Li diffusion energy barrier compared with that of the Psheet and the out-PNT systems. The reason on why the better Li storage performance of the in-PNT is also studied from charge distribution and transfer analysis. These results suggest that PNT can be served as potential anode material for LIBs.
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