Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boronnitride(BN) sheet is investigated by using the first principle method. The moststable site for the Ni atom was the on top side of nitrogen atom, while Rhatoms deservers a hollow site over the hexagonal BN sheet. The first hydrogenmolecule was absorbed dissociatively over Rh atom, and molecularly on Ni dopedBN sheet. Both Ni and Rh atoms are capable to absorb up to three hydrogenmolecules chemically and the metal atom to BN sheet distance increases with theincrease in the number of hydrogen molecules. Finally, our calculations offerexplanation for the nature of bonding between the metal atom and the hydrogenmolecules, which is due to the hybridization of metal d orbital with thehydrogen s orbital. These calculation results can be useful to understand thenature of interaction between the doped metal and the BN sheet, and theirinteraction with the hydrogen molecules.
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