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

We have performed first-principles calculations to study the chemical functionalization of the BN graphene with divacancy (DV) defect by 12 different transition metal (TM) atoms, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pt, and Au. The results indicate that the DV defect can assist the adsorption of TM atoms on BN graphene. Moreover, some impurity bands are induced within the band gap of DV-BN graphene, leading to the modification of its electronic properties in various ways. Interestingly, Ti- and Co-adsorbed DV-BN graphenes are found to possess ferromagnetic characteristic, while antiferromagnetic state is preferred for V-, Mn-, and Fe-functionalized DV-BN graphenes, and the paramagnetic state is the ground state for Sc-, Cr-, Ni-, Cu, Zn-, Pt-, and Au-decorated DV-BN graphenes. Finally, aiming at evaluating the potential of these functionalized BN graphenes in hydrogen storage, we study their interaction with H2 molecules. It is found that the dispersed Sc, V, and Cr on DV-BN graphene are able to adsorb up to three H2 molecules as strongly as 0.25–0.58 eV/H2, suggesting that the three nanomaterials may be suitable candidates for hydrogen storage.