DFT Simulations and Fine-Tuned Theoretical Linear Solvation Energy Relationship (TLSER) Models for Predicting Organic Compounds Adsorption onto Diverse Boron Nitride Nanotubes (BNNTs)

Abstract

Exploring the adsorption of organic compounds onto boron nitride nanotubes (BNNTs) is essential for designing advanced BNNTs-based absorbents to remove emerging organic pollutants in the environment. Herein, density functional theory (DFT) computations were carried out for exploring the adsorption of 30 organic compounds onto 14 BNNTs with varying diameters and types of chirality. Furthermore, 14 predictive models based on fine-tuned theoretical linear solvation energy relationship (TLSER) were established for estimating the adsorption energy (E ad ) values onto BNNTs. These prediction models are applicable to the aliphatic and aromatic hydrocarbons featuring diverse substituents, i.e., -CH 3 , -NH 2 , -NO 2 , -OH, -F, -CN, -C(O)CH 3 , -CH 2 CH 2 OH, -CH 2 OH, -CH 2 CH 3 and -CH 2 CH 2 CH 3 . Besides, the results implies that the adsorption energies can be enhanced by increasing the diameter of BNNTs. The functional groups of the organic compounds can further promote the adsorption onto BNNTs. More the functional groups, more liable the adsorption. The dispersion interactions were identified as the primary driving forces in the adsorption, while the hydrogendonating ability had the minimal effects on the adsorption. These results provide molecularlevel insights into diverse organic compounds adsorption onto BNNTs with different diameters and types of chirality, and also offer efficient tools for predicting the adsorption behavior onto BNNTs so as to rationally designing high-performance BNNTs-based absorbents. formic acid -5.35 -6.43 -6.56 -10.76 -10.60 -11.51 -13.44 malonic acid -13.88 -14.93 -15.74 -17.07 -17.95 -20.68 -21.06 cyclohexane -9.46 -11.80 -12.45 -13.18 -13.39 -14.26 -16.30 methyl cyclohexane -11.49 -12.59 -12.70 -15.38 -15.43 -15.83 -18.64 benzene -10.79 -12.29 -12.