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Peer-reviewedCC BY 4.0ChemistryOpen

Analyzing the Azorubine (E122) Adsorption Mechanism on Alumina Using Molecular Dynamics Simulation and the Density Functional Theory Approach

  • Anouar Ameziane El Hassani1
  • Malika Khnifira2,3
  • Issam Ameziane El Hassani4
  • Mohamed Adadi5
  • Mohammed ALSaeedy6
  • Adil Touimi Benjelloun1
  • Mohamed Abdennouri3
6 affiliations
  1. 1Laboratory of Engineering, Modeling and Systems Analysis, LIMAS, Faculty of Sciences Dhar El Mahraz Sidi Mohammed Ben Abdellah University, USMBA Fez Morocco
  2. 2Engineering Laboratory of Organometallic Molecular, Materials and Environment (LIMOME), Faculty of Sciences Sidi Mohamed Ben Abdellah University, USMBA Fez Morocco
  3. 3Multidisciplinary Research and Innovation Laboratory, FP Khouribga Sultan Moulay Slimane University of Beni Mellal Khouribga Morocco
  4. 4Laboratory of Medicinal Chemistry, Faculty of Medicine and Pharmacy Mohammed V University in Rabat Rabat Morocco
  5. 5Laboratory of Engineering, Systems and Applications, National School of Applied Sciences Sidi Mohamed Ben Abdallah University Fez Morocco
  6. 6Faculty of Arts & Sciences, Department of Chemistry Kocaeli University Kocaeli Turkey
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Abstract

This study investigates the adsorption mechanisms of the organic azo dye azorubine (E122) on the surface of alumina (γ‐Al ₂ O ₃ ), using molecular dynamics simulations, density functional theory (DFT), noncovalent interaction, and reduced density gradient analyses. The chemical reactivity of E122 was evaluated using DFT with the B3PW91 hybrid exchange–correlation functional and the LANL2DZ relativistic pseudopotential basis set. Speciation analysis showed that pH strongly influences the distribution of E122's ionic forms according to their pKa values, with forms 1, 2, and 3 predominating across the studied pH range, and the dye exhibiting strong affinity for the adsorbent surface in aqueous medium. DFT analysis identified key active sites and electronic properties governing dye–surface interactions and adsorbent affinity. Form 2 showed the highest adsorption energy (−917.107 kcal/mol), followed by forms 1 and 3 (−861.553 and −806.286 kcal/mol, respectively). These adsorption properties were further confirmed through density field and energy distribution analyses, while radial distribution function profiles, with all interatomic distances within 3.5 Å, confirmed a chemisorption‐driven mechanism. Overall, γ‐Al ₂ O ₃ is an effective, low‐cost, recyclable, and eco‐friendly adsorbent for dye removal.

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Cite

BibTeXRIS
BibTeX
@article{hassani2026analyzing,
  title = {{Analyzing the Azorubine (E122) Adsorption Mechanism on Alumina Using Molecular Dynamics Simulation and the Density Functional Theory Approach}},
  author = {Anouar Ameziane El Hassani and Malika Khnifira and Issam Ameziane El Hassani and Mohamed Adadi and Mohammed ALSaeedy and Adil Touimi Benjelloun and Mohamed Abdennouri},
  journal = {ChemistryOpen},
  year = {2026},
  month = oct,
  doi = {10.1002/open.70322},
  url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.70322},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Analyzing the Azorubine (E122) Adsorption Mechanism on Alumina Using Molecular Dynamics Simulation and the Density Functional Theory Approach
AU  - Anouar Ameziane El Hassani
AU  - Malika Khnifira
AU  - Issam Ameziane El Hassani
AU  - Mohamed Adadi
AU  - Mohammed ALSaeedy
AU  - Adil Touimi Benjelloun
AU  - Mohamed Abdennouri
PY  - 2026
DA  - 2026/10/20
JO  - ChemistryOpen
DO  - 10.1002/open.70322
UR  - https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.70322
AB  - This study investigates the adsorption mechanisms of the organic azo dye azorubine (E122) on the surface of alumina (γ‐Al ₂ O ₃ ), using molecular dynamics simulations, density functional theory (DFT), noncovalent interaction, and reduced density gradient analyses. The chemical reactivity of E122 was evaluated using DFT with the B3PW91 hybrid exchange–correlation functional and the LANL2DZ relativistic pseudopotential basis set. Speciation analysis showed that pH strongly influences the distribution of E122's ionic forms according to their pKa values, with forms 1, 2, and 3 predominating across the studied pH range, and the dye exhibiting strong affinity for the adsorbent surface in aqueous medium. DFT analysis identified key active sites and electronic properties governing dye–surface interactions and adsorbent affinity. Form 2 showed the highest adsorption energy (−917.107 kcal/mol), followed by forms 1 and 3 (−861.553 and −806.286 kcal/mol, respectively). These adsorption properties were further confirmed through density field and energy distribution analyses, while radial distribution function profiles, with all interatomic distances within 3.5 Å, confirmed a chemisorption‐driven mechanism. Overall, γ‐Al ₂ O ₃ is an effective, low‐cost, recyclable, and eco‐friendly adsorbent for dye removal.
SN  - 2191-1363
SN  - 2191-1363
ER  -