Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study

Novel Pt-doped armchair (5, 5) single-walled BN nanotubes (BNNTs) have been studied within density functional theory (DFT). The Pt atom protrudes to the exterior of the sidewall and favors attack from an approaching molecule. The smaller energy gap for the Pt-doped BNNTs implies that their conductivity is higher than that of the pristine BNNT. The DFT predictions suggest a strong affinity of the Pt atom in BNNT towards hydrogen molecules. The binding energies of H2 with Pt-doped BNNTs are in the optimal range for hydrogen storage. Up to two H2 can be partially dissociated with weak chemisorption, which improves the hydrogen storage capacity.