The noble gases adsorption on boron-rich boron nitride nanotubes: A theoretical investigation

In this work, using density functional theory (DFT) calculations, we have systematically explored the noble gases (Ng = He, Ne, Ar, Kr) adsorption on boron-rich boron nitride nanotubes (BNNTs) surface with antisite boron atom. One or two nitrogen atoms of BNNTs are replaced by boron atoms, which are considered as boron-rich BNNTs for Ng adsorption. It is found that the boron-rich BNNTs can adsorb Ng in exothermic process, and the adsorption energies increase in order from He to Kr. The quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCIs) calculations show that the interactions between boron-rich BNNTs and Ng are noncovalent, and the interactions for Ar and Kr are obviously larger than those for He and Ne. The charge transfer from Ng to boron-rich BNNTs and the changes of energy gap caused by Ng adsorption demonstrate that the boron-rich BNNTs are expected to become the Ng adsorption and sensing materials. Moreover, the 2B-BNNTs do not decrease the Ng adsorption interactions on boron-rich BNNTs, compared with 1B-BNNTs. It is expected that the present results will provide a useful guide to develop novel boron nitride nanomaterials for storage and application of Ng.