First-principles study of metal atom adsorption on the boron-doped carbon nanotubes

Different boron-doped carbon nanotubes with dispersed Ni atoms as potential hydrogen storage materials are investigated using first-principles density functional theory. Our results show that substitution of neighboring two carbon atoms with boron atoms can improve the adsorption of Ni atom on the tube and fix the Ni atom around boron atoms, which prevent the aggregation of the Ni atoms on the surface. It is also found that this kind of boron-doped SWNT with Ni as catalyst has large hydrogen storage capacity.