Investigating the ability of BC2N nanotube to removal Eriochrome blue black from wastewater: A computational approach

• Published in: Inorganic chemistry communications Vol. 163; p. 112311
• Main Authors: Saadh, Mohamed J., Mustafa, Mohammed Ahmed, Hussein, Nidal M., Bansal, Pooja, Kaur, Harpreet, Alubiady, Mahmood Hasen Shuhata, Ahmad, Irfan, Al-Ani, Ahmed Muzahem, Hassan, Zahraa F., Jumaa, Sally Salih, Redhee, Ahmed huseen, Margarian, Shant
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2024
• Subjects: BC2NNT; Dye; Electronic; Eriochrome; Materials; Dye; Electronic; BC2NNT; Materials; Eriochrome
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2024.112311

[Display omitted] •This study theoretically evaluated the adsorption of Eriochrome blue black onto BC2N nanotubes.•The BC2NNT-EBB complexes exhibited excellent stability across various solvent environments and were unaffected by solvent polarity.•The quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis were carried out. Utilizing density functional theory (DFT), this study examines the robustness, structural attributes, intermolecular connections, and electrical features of compounds comprising Eriochrome blue black (EBB) dye and BC2N nanotubes (BC2NNT). The primary aim is to assess the capability of BC2NNT in eliminating EBB. The bonding energy of around −35.11 kcal/mol arises from the interaction between the dye's oxygen component and BC2NNT's boron component. The electrical characteristics of BC2NNT undergo substantial modifications in the presence of EBB, underscoring its effectiveness as an adsorbent for the dye. Donor-acceptor interactions govern the adsorption mechanism of EBB. Additionally, the research endeavors to discover strategies for diminishing the expenses associated with heteroatom C-based materials. A comprehensive methodology is adopted to comprehensively examine the adsorption mechanism of heteroatom C-based substances in relation to EBB. The BC2NNT-EBB complexes exhibited excellent stability across various solvent environments and were unaffected by solvent polarity. This advantageous behavior can be attributed to a combination of solvation energy, electrostatic interactions, and the high polarity of the complexes.