Abstract
To help understand the mechanism of chemical peeling of boron nitride nanotubes, single-walled model systems have been studied using Density Functional Theory. Dimethyl sulfoxide acts as a water transporter across the interphase via formation of a water-dimethyl sulfoxide complex, which links to an active site of the wall of the tube. Afterward, a unimolecular hydrolysis reaction takes place, In contrast, when dimethyl sulfoxide is absent, the hydrolysis reaction is bimolecular, which implies that the activation energy is higher owing to the larger entropic factor in comparison with the unimolecular mechanism, The effect of the surface Curvature has been analyzed by studying the hydrolysis reaction on tubes of increasing diameters. It is found that for the larger studied system [B48N48H24 (12,0) zigzag model], the reaction with the water-dimethyl sulfoxide complex is bimolecular and does not yield hydrolysis but hydration, which indicates that planarity of the surface must be strongly perturbed in order to achieve the peeling.