A V3C2 MXene/graphene heterostructure as a sustainable electrode material for metal ion batteries

Abstract Individually, MXene and graphene based frameworks have been recognized as promising 2D electrode materials for metal ion batteries. Herein, we have engineered a heterostructure of V 3 C 2 MXene and graphene using computational design. A comprehensive investigation of designed heterostructure has been reported in this work. Simulated heterostructure has been evaluated for various functionalities such as high performance of thermal stability, metal ion intercalation, diffusion energy using density functional theory method. Interestingly, simulation examinations and obtained calculations demonstrate the high storage capacity of Li and Ca (598.63 mAh g −1 ), and Na (555.87 mAh g −1 ) with the designed V 3 C 2 /graphene model. Promising diffusion energy barriers for Li (0.11 eV), Na (0.17 eV) and Ca (0.15 eV) ions are also investigated and have explained systematically in the present work. Moreover, we have achieved high capacity and fast charge/discharge rates of V 3 C 2 /graphene heterostructure indicating its promising electrode potential efficiency for ion batteries especially for Na ion battery. Thus, our investigation demonstrate the advantages of newly designed V 3 C 2 MXene and graphene heterostructure for advance metal ion batteries.