Net-Y as a high performance electrode material for Na-ion battery

Abstract We investigate a novel 2D carbon allotrope (net-Y) as anode material candidate for Na-ion battery based on density function theory (DFT) calculation. Na-decorated net-Y exhibits good metallic properties with moderate average open circuit voltage of 0.44 V and diffusion barrier of 0.35 eV. Moreover, the calculated maximum Na storage capacity can get to 1787 mAh/g. Furthermore, the first principles molecular dynamics (MD) were performed to demonstrate the thermostability of the Na-ion battery in the near room temperature. Net-Y can be a potential anode material in Na ion battery field with large capacity, low diffusion energy barrier and good thermostability.