Atomic-scale investigation of enhanced lithium, sodium and magnesium storage performance from defects in MoS 2 /graphene heterostructures

/graphene are not restored to their original states after the insertion and removal of Li, Na and Mg, which is related to the irreversible capacity loss of the system. Furthermore, by excluding the amount of lithium atoms related to the unrestored sulfur atoms, an algorithm was proposed to calculate the reversible capacity and it was verified by experimental results. We have also demonstrated that the introduction of defects leads to significant increase in the theoretical capacities of the Na and Mg systems, however, decreasing the capacity retention rate of Mg.