First-principles study of dual-doped graphene: towards promising anode materials for Li/Na-ion batteries

Abstract

The interaction of Li/Na with various DDG is studied with the help of DFT. Among them, the Be–B DDG systems exhibit exceptional properties, such as large storage capacities, excellent OCVs, good electronic conductivities, and minor changes in their planes. These properties show that Be–B DDG can serve as promising anode materials for LIBs/SIBs.