Abstract
Different density functionals are utilized for probing the effect of decorating Al, Zn, Ag, and Pt on the sensing performance of a BN nanotube (BNNT) in detecting the hydrazoic acid (HA) vapor. We predict that the interaction of pure BNNT with HA is physisorption with the sensing response (SR) is 2.6. The adsorption energy of HA changes from −0.16 to −0.80, −0.82, −0.84, and −0.87 eV by decorating the Al, Zn, Ag, and Pt into the BNNT, respectively. Also, the corresponding SR meaningfully rises to 37.3, 45.5, 60.1, and 70.5, indicating that by increasing the atomic number of metals, the sensitivity of metal-decorated BNNT is increased. Therefore, we found that Pt much more increases the sensitivity of BNNT toward HA. An energy decomposing analysis reveals that the electrostatic, also known as cation-lone pair interaction, is mostly the nature of the interaction between the HA and metal-decorated BNNT.
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