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

[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...

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Published inInorganic 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
LanguageEnglish
Published Elsevier B.V 01.05.2024
Subjects
BC2NNT
Dye
Electronic
Eriochrome
Materials
Dye
Electronic
BC2NNT
Materials
Eriochrome
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Abstract [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.
AbstractList [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.
ArticleNumber 112311
Author Saadh, Mohamed J.
Redhee, Ahmed huseen
Mustafa, Mohammed Ahmed
Jumaa, Sally Salih
Hussein, Nidal M.
Margarian, Shant
Hassan, Zahraa F.
Al-Ani, Ahmed Muzahem
Bansal, Pooja
Kaur, Harpreet
Alubiady, Mahmood Hasen Shuhata
Ahmad, Irfan
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  givenname: Mahmood Hasen Shuhata
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  organization: Department of Clinical Laboratory Sciences, College of Applied Medical Science, King Khalid University, Abha, Saudi Arabia
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  givenname: Ahmed Muzahem
  surname: Al-Ani
  fullname: Al-Ani, Ahmed Muzahem
  organization: Department of Medical Engineering, Al-Nisour University College, Baghdad, Iraq
– sequence: 9
  givenname: Zahraa F.
  surname: Hassan
  fullname: Hassan, Zahraa F.
  organization: College of Dentistry, Al-Ayen University, Thi-Qar, Iraq
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  givenname: Sally Salih
  surname: Jumaa
  fullname: Jumaa, Sally Salih
  organization: Department of Medical Engineering, National University of Science and Technology, Dhi Qar, Iraq
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  givenname: Ahmed huseen
  surname: Redhee
  fullname: Redhee, Ahmed huseen
  organization: Medical laboratory technique college, the Islamic University, Najaf, Iraq
– sequence: 12
  givenname: Shant
  surname: Margarian
  fullname: Margarian, Shant
  email: margarian.chemical@gmail.com
  organization: Yerevan State University, Alex Manoogian Street 1, 0025 Yerevan, Armenia
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Electronic
BC2NNT
Materials
Eriochrome
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Snippet [Display omitted] •This study theoretically evaluated the adsorption of Eriochrome blue black onto BC2N nanotubes.•The BC2NNT-EBB complexes exhibited excellent...
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SubjectTerms BC2NNT
Dye
Electronic
Eriochrome
Materials
Title Investigating the ability of BC2N nanotube to removal Eriochrome blue black from wastewater: A computational approach
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