Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation

Abstract

We have investigated the adsorption properties of acetone on zigzag single-walled BNNTs using density functional theory (DFT) calculations. The results obtained show that acetone is strongly bound to the outer surface of a (5,0) BNNT on the top site directly above the boron atom, with a binding energy of -96.16 kJ mol(-1) and a B-O binding distance of 1.654 Å. Our first-principles calculations also predict that the ability of zigzag BNNTs to adsorb acetone is significantly stronger than the corresponding ability of zigzag CNTs. A comparative investigation of BNNTs with different diameters indicated that the ability of the side walls of the tubes to adsorb acetone decreases significantly for nanotubes with larger diameters. Furthermore, the stability of the most stable acetone/BNNT complex was tested using ab initio molecular dynamics simulation at room temperature.

Boron Nitride Nanotube–Reinforced Titanium Composite with Controlled Interfacial Reactions by Spark Plasma Sintering

“…[ 41 ] Due to the high energy transfer during the ultrasonic wave propagation, tip sonication is the desired technique in the dispersion of high‐surface‐energy nanoparticles. [ 37,43–45 ]…”

“…High-Energy-Induced Dispersion by Tip Sonication: Ultrasonication has been a reliable method for the dispersion and exfoliation of CNTs and other 2D nanoparticles. [37,[43][44][45] The imparted high-energy cavitation is capable of producing strong shear forces to disentangle and disperse large agglomerates in short periods. [37,[43][44][45] Therefore, a tip sonication system Vibra-Cell VCX750 (Sonic & Material, Inc., Newtown, CT) with 19 kHz frequency, 750 W max.…”

“…A similar mechanism by which hydroxyl groups derived from free radicals impart hydrophilic nature in initially hydrophobic BNNTs 91 . The energetically favorable interaction between the hydroxyl radicals and the nanotube surface has been reported to give binding energies of ~ 0.93 eV between acetone derived molecules and B sites in interaction 79 .…”

“…[41] Due to the high energy transfer during the ultrasonic wave propagation, tip sonication is the desired technique in the dispersion of high-surface-energy nanoparticles. [37,[43][44][45] Figure 1a shows the process of ultrasonic-assisted dispersion and the resulting untangled dispersion of BNNTs on the surface of Ti powder. The effective dissociation and dispersion of the entangled nanotubes (initially in the form of fibrils as shown in the inset of Figure 1a) after ultrasonication for 45 min can be observed in the cloudy solution attained.…”

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

“…Besides, having a tubular structure provided it excellent mechanical strength with the elastic modulus in TPa level as CNT [ 321 ]. These properties made its applications as nanocomposites [ 322 ], nano light source [ 323 ], oil-polluted water treatment [ 324 ], radiation shielding [ 325 ], sensor [ 97 , 326 , 327 ] etc. Finally, BNNTs were found to be non-toxic to the human body and biocompatible, which lead it to many biomedical applications [ [328] , [329] , [330] , [331] ].…”