The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc 2 C(OH) 2, Ti 2 CO 2, and V 2 CO 2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti 2 CO 2 /graphene and V 2 CO 2 /graphene heterostructures but not for Sc 2 C(OH) 2 . 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 V 2 CO 2 /graphene and Ti 2 CO 2 /graphene heterostructures. Our results indicate that Ti 2 CO 2 /graphene and V 2 CO 2 /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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Demiroğlu et al. (2019) studied this question.
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