Experimental, DFT and MD simulation studies of Mordant Black 11 dye adsorption onto polyaniline in aqueous solution

Hajjaoui H., Khnifira M., Soufi A., Abdennouri M., Akkaya S., AKKAYA R., ...Daha Fazla

JOURNAL OF MOLECULAR LIQUIDS, cilt.364, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 364
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molliq.2022.120045
  • Dergi Adı: JOURNAL OF MOLECULAR LIQUIDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: Polyaniline, Emulsion polymerization, Dyes sequestration, DFT, Molecular dynamics, METHYL-ORANGE ADSORPTION, WASTE-WATER TREATMENT, ANIONIC DYES, INHIBITIVE PROPERTIES, EFFICIENT REMOVAL, NANO-ADSORBENT, CARBON-STEEL, T DYE, OPTIMIZATION, ISOTHERM
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

In this study, polyaniline was synthesized using two methods; in-situ polymerization using tartaric acid as a dopant (PANI/TA) and emulsion polymerization in the presence of hexadecyltrimethylammonium bromide as a surfactant (PANI/HTAB). Samples were characterized by SEM-EDX, FTIR, and XRD analyses. Subsequently, materials were evaluated for the adsorption of Mordant Black 11 (MB11) dye in aqueous media under different experimental conditions. Kinetic data were analyzed by pseudo-first-order, pseudo-second-order and intraparticle diffusion models. Equilibrium isotherm data were fitted to Freundlich, Langmuir, Temkin, and Dubinin-Radushkevich (D-R) models. Sample prepared by emulsion polymerization shows a higher monolayer capacity of 232 mg/g compared to 115.9 mg/g obtained for the sample prepared by in-situ polymerization. Thermodynamic study indicated an endothermic and spontaneous process. Besides, the adsorbents displayed good regeneration performance using 0.1 N NaOH solution. In addition, quantum chemical parameters were calculated by DFT and the agreement between these parameters and experimental observations was analyzed. Also, the interactions between the dye molecule and the PANI (001) surface were simulated by molecular dynamics (MD) simulation. It was found that the dye was adsorbed onto the PANI (001) surface in a nearby parallel position. (c) 2022 Elsevier B.V. All rights reserved.