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 H2 molecules significantly elongated. The...