Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries

Development of high capacity anode materials is one of the essential strategies for next-generation high-performance Li/Na-ion batteries. Rational design, using density functional theory, can expedite the discovery of these anode materials. Here, we propose a new anode material, germanium carbide, g-GeC, for Li/Na-ion batteries. Our results show that g-GeC possesses both benefits of the high stability of graphene and the strong interaction between Li/Na and germanene. The single-layer germanium carbide, g-GeC, can be lithiated/sodiated on both sides yielding Li2GeC and Na2GeC with a storage capacity as high as 633 mA h/g. Besides germagraphene's 2D honeycomb structure, fast charge transfer, and high (Li/Na)-ion diffusion and negligible volume change further enhance the anode performance. These findings provide valuable insights into the electronic characteristics of newly predicted 2D g-GeC nanomaterial as a promising anode for (Li/Na)-ion batteries. [Display omitted] •Germagraphene is designed as anode materials for Li/Na-ion batteries.•Thermodynamics and kinetics of g-GeC as an anode is explored by DFT calculations.•The Li/Na-intercalation into g-GeC can offer a theoretical capacity of 633 mA h/g.•New rational design of Ge/C compounds as novel anode materials is reported.