Density Functional Theory and Tailored Theoretical Linear Solvation Energy Relationship Studies of the Adsorption of Organic Compounds onto Carbon-Doped Boron Nitride Nanosheets for Pollution Removal

Elemental doping can enhance the adsorption performance of the boron nitride (BN) nanosheet by tuning their electronic structure, yet the effects of carbon doping on the different organic compound adsorption toward BN nanosheets remain unclear. Herein, density functional theory (DFT) computations were employed to explore the adsorption of 30 organic compounds with diverse functional groups onto pristine BN, boron-site carbon-doped BN (BNCB), and nitrogen-site carbon-doped BN (BNCN) nanosheets at the atomic level. Three tailored theoretical linear solvation energy relationship (TLSER) models were further established for predicting the adsorption onto pristine BN, BNCB, and BNCN nanosheets on the basis of theoretical molecular structural descriptors and adsorption energies ( E ad ). The results demonstrate that carbon doping generally enhances the adsorption. BNCB nanosheets exhibited the greatest enhancement of adsorption for nitro-substituted organics and BNCN for polycyclic aromatic hydrocarbons. Dispersion interactions are the main driving forces for the adsorption onto BN and BNCN nanosheets, while for the adsorption onto BNCB, the dipole/polarization interactions have the most influential effects. The established models perform well in the goodness of fit, robustness, and predictive ability, which can serve as efficient predictive tools for obtaining adsorption energies of diverse organic compounds onto pristine BN and carbon-doping BN nanosheets.