Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study

Considering the thermodynamic aspects and reaction pathways of chemical adsorption of NH3 molecule at the open ends of boron nitride nanotubes (BNNTs), theoretically, it was found that the open-ended BNNTs are able to cleave the N-H bond of NH3 via a one- or two-stepwise mechanism. The N-enriched and B-enriched open-ended BNNTs show a nucleophilic and electrophilic behavior toward the NH3, respectively. Besides, some effects of this chemical adsorption on the electronic properties of BNNTs were explored.