Abstract
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.
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