Lithium ion adsorption and diffusion on black phosphorene nanotube: A first-principles study

Highlights: • Li ion storage performance of the single-walled black phosphorene nanotube was studied. • Li ion adsorption and diffusion on inside/outside wall of SWPNT was studied. • In-PNT system has higher adsorption energy and lower diffusion energy barrier. • 1-D tubular phosphorene improve Li storage performances as an anode material of LIBs. - 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.