The Structural and Hydrogen Storage Properties of Al-Doped Boron Nitride Nanotube

Abstract

The geometrical structures and electronical properties, as well as hydrogen storage of Al-doped boron nitride nanotube have been investigated using first principles based on density functional theory. The results show that the symmetry of boron nitride nanotube is destroyed slightly by doping one Al atom. Furthermore, physical absorption is found due to the small average absorption energy of Al-BNNT-nH2, which indicates that this hydrogen absorption will occurs at room temperature. In addition, some novel structures presenting almost same absorption behaviors are predicted, which will offer useful information to future experimental investigation on the design of hydrogen storage materials.