Effect of Tube Radius on the Adsorption of Chlorothalonil on Single-Walled Carbon and Boron Nitride Nanotube Surfaces: A Theoretical Study for Environmental Remediation

We investigated the interaction of the pesticide chlorothalonil (CLT) with single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) using density functional theory (DFT) with the SIESTA code. Structural, energetic, and electronic analyses were used to characterize adsorption on nanotube surfaces. The adsorption energy becomes more favorable as the tube radius increases, consistent with enhanced pi-pi stacking on less curved surfaces. Both CNTs and BNNTs physisorb CLT; however, BNNTs appear more promising for CLT detection and removal in contaminated environments. The tube radius strongly affects the computed electronic and energetic descriptors. Complementary molecular dynamics simulations in GROMACS confirm the stability of CLT adsorbed on CNT and BNNT surfaces in aqueous solution.