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Abstract

The structural properties, electronic properties, and adsorption abilities for nitrogen monoxide (NO) molecule adsorption on pristine and transition metal (TM = V, Cr, Mn, Nb, Mo, Tc, Ta, W, and Re) doping on B or N site of armchair (5,5) singlewalled boron nitride nanotube (BNNT) were investigated using the density functional theory method. The binding energies of TMdoped BNNTs reveal that the Mo atom doping exhibits the strongest binding ability with BNNT. In addition, the NO molecule weakly interacts with the pristine BNNT, whereas it has a strong adsorption ability on TM−doped BNNTs. The increase in the adsorption ability of NO molecule onto the TM−doped BNNTs is due to the geometrical deformation on TM doping site and the charge transfer between TM−doped BNNTs and NO molecule. Moreover, a significant decrease in energy gap of the BNNT after TM doping is expected to be an available strategy for improving its electrical conductivity. These observations suggest that NO adsorption and sensing ability of BNNT could be greatly improved by introducing appropriate TM dopant. Therefore, TMdoped BNNTs may be a useful guidance to be storage and sensing materials for the detection of NO molecule.