Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents

Abstract

Density functional theory (DFT) calculations are employed to evaluate the intermolecular interactions between four deep eutectic solvents (DESs) and pristine and defective boron nitride nanotubes. DESs spontaneously adsorb onto the nanotubes through van der Waals (vdW) interactions and charge transfer occurs from the DESs to the nanotubes; affinity is far higher for nanotubes with a boron vacancy. Adsorption of DESs onto boron nitride is stronger than onto carbon nanotubes. DES incorporating benzoic acid show far stronger interactions with the surfaces due to possible π-π interactions, unavailable to the other DES.