Abstract
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•The homogeneous nanotube of BC3NT is a highly active site for the adsorption of EBT dye.•B top site of BC3NT is the dominant active site for EBT dye adsorption.•The adsorption energy of EBT dye on the BC3NT surface was about −37.67 kcal/mol.
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.