Theoretical Investigation of NO2 Adsorption on C–, Si–, and Ge–doped Boron Nitride Nanomaterials
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Abstract
The adsorption abilities, structural and electronic properties of nitrogen dioxide (NO2) molecule adsorbed on pristine, and C–, Si–, and Ge–doped boron nitride nanosheets (BNNS) and nanotubes (BNNT) were investigated using the density functional theory method. The binding energies of doping reveal that the C atom doping exhibits the strongest binding ability with both BNNS and BNNT. In addition, the NO2 molecule weakly interacts with the pristine BNNS and BNNT, whereas it has a strong adsorption ability with C–, Si–, and Ge–doped BNNSs and BNNTs. The electronic properties such as the energy gap and partial charge transfer of all atomic doped–BNNSs and BNNTs are significantly modified after NO2 adsorptions. Thus, the C–, Si–, and Ge–doped BNNSs and BNNTs can be used as NO2 gas storage and sensing.
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