Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study

This paper adopts density functional theory (DFT) to examine the electronic properties, intermolecular interactions, structural characteristics, and durability of BC₃ nanotube (BC₃NT)/Eriochrome blue black (EBB) dye complexes. Potential BC₃NT-based EBB removal was studied. The adsorption energy was measured to be nearly -37.22 kcal/mol for the dye and BC₃NT (the interaction of the O head of the dye and the B head of the BC₃NT). EBB was found to dramatically change the electronic properties of BC₃NT. Hence, BC₃NT can be an efficient adsorbent for EBB. The EBB adsorption mechanism was controlled by the donor-acceptor interaction. Furthermore, affordable heteroatom C-based material enhancement was studied. The adsorption mechanism of heteroatom C-based materials for EBB was studied from a systematic perspective.