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Volume 28
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10.3390/e28060632
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Article

Insights of Photocatalytic Properties of Fe/TiO2 Bio-Based Particles: Experimental and Modeling Design Toward Methyl Orange Photodegradation

by
Aleksandar Jovanović
1,*,
Amil Aligayev
2,3,
Mladen Bugarčić
1,4,
Dimitrije Anđić
1,
Ulkar Samadova
5,
Jelena Dimitrijević
1,
Miroslav Sokić
1 and
Qing Huang
6
1
Institute for Technology of Nuclear and Other Mineral Raw Materials, Boulevard Franše d’Eperea 86, 11000 Belgrade, Serbia
2
NOMATEN Centre of Excellence, National Centre for Nuclear Research, Andrzeja Sołtana 7/3, 05-400 Otwock, Poland
3
Scientific Research Center, Baku Engineering University, H. Aliyev, Khirdalan, AZ0101 Baku, Azerbaijan
4
Milan Blagojević-Namenska AD, mr Radoša Milovanovića 2A, 32240 Lučani, Serbia
5
Institute of Physics of the Ministry of Science and Education of the Republic of Azerbaijan, 131 H. Javid Avenue, AZ1073 Baku, Azerbaijan
6
Institute of Health and Medical Technology, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031, China
*
Author to whom correspondence should be addressed.
Entropy 2026, 28(6), 632; https://doi.org/10.3390/e28060632
Submission received: 4 April 2026 / Revised: 12 May 2026 / Accepted: 18 May 2026 / Published: 3 June 2026
(This article belongs to the Special Issue Unraveling Water–Nanomaterial Interactions)
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Abstract

This study investigates the electronic and photocatalytic properties of greenly fabricated rutile-phase titanium dioxide (bTiO2) modified with iron vanadate (Fe/bTiO2/VO4) and vanadium-substituted goethite (Fe/bTiO2/VOOH) by detailed experimental assay and density functional theory (DFT) calculations. Our analysis of the density of states (DOS), band structure, and work function reveals that both dopant systems significantly modify the electronic structure of pure rutile bTiO2. The dye methyl orange (MO) was used as the model pollutant. During photodegradation tests, parameters such as the reaction time, solid-to-liquid ratio, initial concentrations of the photocatalyst and dye, as well as distance of the lamp from the reactor and pH were varied. Degradation kinetics follows the equation of the pseudo-first order law for both photocatalysts (kVO4 = 0.058 min−1 and kVOOH = 0.065 min−1), while degradation efficiencies of 92% and 99% were observed after 120 min at pH 3, respectively. Specifically, the DOS analysis highlights the contribution of Fe 3d and V 3d orbitals, which create new electronic states within the bandgap, facilitating charge transfer. These insights provide a strong foundation for the rational design of novel, highly efficient Fe/bTiO2-based photocatalysts for the degradation of organic pollutants in water.
Keywords: sustainable photocatalysis; green photocatalysts; kinetics; dye decomposition; DFT sustainable photocatalysis; green photocatalysts; kinetics; dye decomposition; DFT

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MDPI and ACS Style

Jovanović, A.; Aligayev, A.; Bugarčić, M.; Anđić, D.; Samadova, U.; Dimitrijević, J.; Sokić, M.; Huang, Q. Insights of Photocatalytic Properties of Fe/TiO2 Bio-Based Particles: Experimental and Modeling Design Toward Methyl Orange Photodegradation. Entropy 2026, 28, 632. https://doi.org/10.3390/e28060632

AMA Style

Jovanović A, Aligayev A, Bugarčić M, Anđić D, Samadova U, Dimitrijević J, Sokić M, Huang Q. Insights of Photocatalytic Properties of Fe/TiO2 Bio-Based Particles: Experimental and Modeling Design Toward Methyl Orange Photodegradation. Entropy. 2026; 28(6):632. https://doi.org/10.3390/e28060632

Chicago/Turabian Style

Jovanović, Aleksandar, Amil Aligayev, Mladen Bugarčić, Dimitrije Anđić, Ulkar Samadova, Jelena Dimitrijević, Miroslav Sokić, and Qing Huang. 2026. "Insights of Photocatalytic Properties of Fe/TiO2 Bio-Based Particles: Experimental and Modeling Design Toward Methyl Orange Photodegradation" Entropy 28, no. 6: 632. https://doi.org/10.3390/e28060632

APA Style

Jovanović, A., Aligayev, A., Bugarčić, M., Anđić, D., Samadova, U., Dimitrijević, J., Sokić, M., & Huang, Q. (2026). Insights of Photocatalytic Properties of Fe/TiO2 Bio-Based Particles: Experimental and Modeling Design Toward Methyl Orange Photodegradation. Entropy, 28(6), 632. https://doi.org/10.3390/e28060632

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