Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study |
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| Authors: | Ali Ahmadi Javad Beheshtian and Nasser L Hadipour |
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| Institution: | (1) Department of Chemistry, Tarbiat Modares University, 14115-175, Tehran, Iran; |
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| Abstract: | 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. |
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