Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study

► The considered transition metals can be stably adsorbed on BN graphene with divacancy. ► TM adsorption has an obvious effect on the electronic and magnetic properties of defective BN. ► The dispersed Sc, V, and Cr on DV-BN graphenes are suitable candidates for hydrogen storage.