The possibility of Eriochrome black T dye removal from wastewater by using BC₃ nanotube; quantum chemical study

Herein, we aim to investigate the structure, intermolecular forces, electronic features, and durability in a solution of complexes formed between Eriochrome black T dye (EBT) and BC₃ nanotube (BC₃NT) by density functional theory modeling. Possible applications for the removal of EBT were studied with the help of BC₃NT. The energy of adsorption is about −36.76 kcal/mol for the interaction between EBT and a boron atom of the tube via its O atom. The electrical features of BC₃NT are significantly affected by EBT, making them appropriate for the adsorption process. Also, donor–acceptor interaction mainly controlled the adsorption mechanism of EBT. This work, on the one hand, boosts the enhancement of low-cost and tolerable heteroatom carbon-based materials. On the other hand, it systematically investigates the mechanism of adsorption heteroatom carbonaceous structures for EBT.