Adsorption-assisted removal of chlorinated pollutants using a magnetically recoverable Fe₃O₄/CeO₂ nanocomposite: kinetics, machine learning and first-principle insights.
- 1Department of Electrical and Electronics Engineering, UPES Bidholi Dehradun Uttarakhand 248007 India.
- 2Amity Institute of Nanotechnology, Amity University Uttar Pradesh Noida - 201313 India.
- 3Center for Advanced Materials, Department of Chemical Engineering, Shiv Nadar Institution of Eminence Delhi NCR Uttar Pradesh 201314 India [email protected].
Abstract
The development of efficient and recyclable catalysts for persistent organic pollutant removal remains a major challenge in environmental nanotechnology. Herein, a mesoporous Fe₃O₄/CeO₂ nanocomposite was synthesized and systematically characterized, confirming a particle size of (20 ± 10 nm) with a high surface area (44.6 m² g⁻¹), magnetic recoverability, and abundant oxygen vacancies. The catalyst exhibited excellent adsorption-assisted removal of chlorobenzene (CB) and 2,4-dichlorophenol (2,4-DCP), achieving ∼100% removal within 70 min at near-neutral pH, with ∼98% stability after five cycles. Scavenger experiments revealed that hydroxyl radicals (˙OH) are the dominant reactive species, with additional contribution from superoxide radicals (O₂˙⁻), confirming adsorption-assisted removal pathway. Kinetic analysis followed pseudo-first order (k pfo = 0.072 min⁻¹ for CB and 0.0399 min⁻¹ for 2,4-DCP) behaviour and showed strong agreement with Langmuir-Hinshelwood and Runge-Kutta models (R ² ≈ 0.99). An ANFIS model, trained on 380 datasets, accurately predicted adsorption-assisted removal under varying conditions. Density functional theory (DFT) calculations demonstrated that the Fe₃O₄/CeO₂ (1 : 1) system possesses the most negative binding energy, indicating superior interfacial stability. PDOS analysis revealed enhanced overlap of Fe 3d, Ce 4f, and O 2p orbitals. This study highlights a synergistic experimental-theoretical-AI approach for advanced environmental remediation.
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BibTeX
@article{dubey2026adsorptionassisted,
title = {{Adsorption-assisted removal of chlorinated pollutants using a magnetically recoverable Fe₃O₄/CeO₂ nanocomposite: kinetics, machine learning and first-principle insights.}},
author = {Monika Dubey and Sunita Saharan and Monika Joshi and Piyush Kuchhal and Ranjit Kumar},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra05504d},
url = {https://europepmc.org/article/MED/42899129},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Adsorption-assisted removal of chlorinated pollutants using a magnetically recoverable Fe₃O₄/CeO₂ nanocomposite: kinetics, machine learning and first-principle insights.
AU - Monika Dubey
AU - Sunita Saharan
AU - Monika Joshi
AU - Piyush Kuchhal
AU - Ranjit Kumar
PY - 2026
DA - 2026/10/19
JO - RSC advances
DO - 10.1039/d6ra05504d
UR - https://europepmc.org/article/MED/42899129
AB - The development of efficient and recyclable catalysts for persistent organic pollutant removal remains a major challenge in environmental nanotechnology. Herein, a mesoporous Fe₃O₄/CeO₂ nanocomposite was synthesized and systematically characterized, confirming a particle size of (20 ± 10 nm) with a high surface area (44.6 m² g⁻¹), magnetic recoverability, and abundant oxygen vacancies. The catalyst exhibited excellent adsorption-assisted removal of chlorobenzene (CB) and 2,4-dichlorophenol (2,4-DCP), achieving ∼100% removal within 70 min at near-neutral pH, with ∼98% stability after five cycles. Scavenger experiments revealed that hydroxyl radicals (˙OH) are the dominant reactive species, with additional contribution from superoxide radicals (O₂˙⁻), confirming adsorption-assisted removal pathway. Kinetic analysis followed pseudo-first order (k pfo = 0.072 min⁻¹ for CB and 0.0399 min⁻¹ for 2,4-DCP) behaviour and showed strong agreement with Langmuir-Hinshelwood and Runge-Kutta models (R ² ≈ 0.99). An ANFIS model, trained on 380 datasets, accurately predicted adsorption-assisted removal under varying conditions. Density functional theory (DFT) calculations demonstrated that the Fe₃O₄/CeO₂ (1 : 1) system possesses the most negative binding energy, indicating superior interfacial stability. PDOS analysis revealed enhanced overlap of Fe 3d, Ce 4f, and O 2p orbitals. This study highlights a synergistic experimental-theoretical-AI approach for advanced environmental remediation.
SN - 2046-2069
ER -