First-principles study of hydrogen storage on Pt (Pd)-doped boron nitride sheet

We report a first-principle study of hydrogen adsorption on Platinum (Pt)- and Palladium (Pd)-doped hexagonal boron nitride sheet. The results show that both isolate Pt and Pd atoms are preferred to locate on the top of N atom with binding energies of 5.028 and 4.113 eV, respectively. A maximum of three hydrogen molecules can chemically bind to single Pt/Pd atom, respectively, with the H-H bonds of H-2 molecules significantly elongated. The average binding energies per H-2 molecule for Pt-/Pd-doped BN sheet are around 1.010 and 0.705 eV, which is higher than that of the pristine-BN sheet. In addition, more H-2 molecules would bind with metal-doped BN sheet when more metal atoms are dispersed at the BN sheet. Our calculations offer explanation for the nature of bonding between the metal atom and the hydrogen molecules, which is mainly due to the Kubas interaction and the polarization mechanism.