▎ 摘　　要

Recently, a new two-dimensional (2D) carbon allotrope named penta-graphene was theoretically proposed (Zhang, S.; et al. Proc. Natl. Acad. Sci. U.S.A. 2015, 112, 2372) and has been predicted to be the promising candidate for broad applications due to its intriguing properties. In this work, by using first-principles simulation, we have further extended the potential application of penta-graphene as the anode material for a Li/Na-ion battery. Our results show that the theoretical capacity of Li/Na ions on penta-graphene reaches up to 1489 mAh.g(-1), which is much higher than that of most of the previously reported 2D anode materials. Meanwhile, the calculated low open-circuit voltages (from 0.24 to 0.60 V), in combination with the low diffusion barriers (