The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems ScC(OH), TiCO, and VCO are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for TiCO/graphene and VCO/graphene heterostructures but not for ScC(OH). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in VCO/graphene and TiCO/graphene heterostructures. Our results indicate that TiCO/graphene and VCO/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.
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