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Novel Catalytic Techniques for Reducing Organic Pollutants
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Novel Catalytic Techniques for Reducing Organic Pollutants

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Environmental Catalysis".

Deadline for manuscript submissions: 20 June 2026 | Viewed by 1119

Special Issue Editor

Dr. Nina Kaneva

E-Mail Website
Guest Editor
Laboratory of Science and Technology of Nanoparticles, Faculty of Chemistry and Pharmacy, University of Sofia, J. Bourchier 1, 1164 Sofia, Bulgaria
Interests: heterogeneous photocatalysis for the purification of water from organic dyes and pharmaceutical drugs; synthesis and characterization of pure and modified semiconductor catalysts (particles, powders, films); tribocatalysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Modern catalytic techniques for reducing organic pollutants focus on achieving more efficient and environmentally friendly degradation of toxic compounds in water, air, and soil. Among the most promising approaches are heterogeneous catalysts (metal nanoparticles, metal oxide catalysts, MOFs), which accelerate oxidation processes while reducing energy consumption. Significant attention is given to photocatalytic systems that use light to activate the catalyst, as well as electrocatalytic methods, which enable controlled decomposition of pollutants into safe end products. In addition, biocatalytic and enzyme-based systems are being developed for selective treatment of complex organic molecules. Overall, current trends aim for higher efficiency, stability, low toxicity, and catalyst regenerability.

Dr. Nina Kaneva
Guest Editor

Manuscript Submission Information

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Keywords

  • novel design catalysts
  • organic pollutants
  • degradation
  • modified catalysts

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Published Papers (2 papers)

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Research

26 pages, 3042 KB  
Article
Mechanistic DFT Insights into Mn-Porphyrin Quantum Catalysts for Peroxymonosulfate-Driven Degradation of Sulfamethoxazole in Water
by Mohammad Oves
Catalysts 2026, 16(4), 298; https://doi.org/10.3390/catal16040298 - 31 Mar 2026
Viewed by 505
Abstract
Emerging pharmaceutical contaminants, including sulfonamide antibiotics such as sulfamethoxazole (SMX), persist in natural water bodies at ng L−1 to µg L−1 concentrations and are inadequately removed by conventional wastewater treatment technologies, posing significant ecological and public health risks. Porphyrin-based quantum catalysts [...] Read more.
Emerging pharmaceutical contaminants, including sulfonamide antibiotics such as sulfamethoxazole (SMX), persist in natural water bodies at ng L−1 to µg L−1 concentrations and are inadequately removed by conventional wastewater treatment technologies, posing significant ecological and public health risks. Porphyrin-based quantum catalysts activated by peroxymonosulfate (PMS) represent a promising advanced oxidation strategy for the remediation of such recalcitrant micro-pollutants. However, the precise molecular mechanisms governing their catalytic activity remain incompletely understood. In this study, we present a comprehensive mechanistic investigation of SMX oxidation catalyzed by Mn (III) meso-tetraphenylporphyrin (Mn-TPP) in the presence of PMS, employing spin-unrestricted density functional theory (DFT) at the Becke, 3-parameter, Lee–Yang–Parr (B3LYP-D3BJ) level of theory with dispersion corrections. Full Gibbs free energy profiles for the catalytic cycle were constructed through geometry optimizations using the LACVP basis set on Mn and 6-31G(d,p) on all non-metal atoms, followed by single-point energy calculation at the 6-311+G(d,p) level, incorporating the SMD implicit solvation model to stimulate aqueous environment conditions. The results demonstrate that the oxidation of Mn TPP by PMS to generate the key high-valent intermediate Mn(V)=O(TPP)+ is thermodynamically and kinetically favorable. The activation barrier for Mn(V)=O(TPP)+ formation via PMS activation is ΔG† = 17.2 kcal mol−1 (SMD water, 298 K), confirming that this step is kinetically accessible under ambient environmental conditions. Subsequent SMX oxidation processes proceed via concerted radical and non-radical mechanistic pathways, with the most thermodynamically favorable route exhibiting a strongly exergonic reaction-free energy (ΔGr), indicating that significant mineralization of the target pollutant is thermodynamically accessible. The transition state analysis reveals spin density localization characteristic of the Mn-Oxo species, establishing a direct correlation between quantum confinement effects, electronic structure and the observed catalytic selectivity and oxidation stability of the Mn-TPP system. These mechanistic insights provide quantitative molecular-level design parameters, including activation barriers, spin state requirements, and electronic structure descriptors for the rational optimization of next-generation porphyrin-based quantum catalysts capable of efficiently degrading persistent pharmaceutical contaminants in complex aqueous matrices. Full article
(This article belongs to the Special Issue Novel Catalytic Techniques for Reducing Organic Pollutants)
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14 pages, 3559 KB  
Article
Magnetically Recyclable Carbon-Nitride-Wrapped Nano-Fe0 as Active Catalyst for Acid Red G Dye Decoloration
by Feiya Xu, Zihe Jin, Yajun Ji, Lingyun Zheng, Kun Fang, Jiawen Liu, Sendi Jiang, Zhiyao Huo and Tianke Guo
Catalysts 2026, 16(4), 296; https://doi.org/10.3390/catal16040296 - 30 Mar 2026
Viewed by 360
Abstract
Heterogeneous catalytic degradation of organic dyes can effectively achieve the goals of reducing the chromaticity of aqueous solutions and completely removing pollutants. We here present a carbon-nitride-wrapped zero-valent Fe catalyst (CNFe), which can directly degrade Acid Red G (ARG) dye without additional oxidants. [...] Read more.
Heterogeneous catalytic degradation of organic dyes can effectively achieve the goals of reducing the chromaticity of aqueous solutions and completely removing pollutants. We here present a carbon-nitride-wrapped zero-valent Fe catalyst (CNFe), which can directly degrade Acid Red G (ARG) dye without additional oxidants. CNFe exhibited a nanotube-like morphology, wherein the zero-valent Fe (Fe0) was wrapped by a carbon layer to effectively enhance its dispersibility and prevent its oxidative deactivation. Meanwhile, the large specific surface area (169.19 m2/g), along with abundant active sites such as Fe and O, endowed CNFe with excellent activity. Under strongly acidic conditions, even in the presence of various anions, CNFe can still remove approximately 91.6% of ARG within 30 min. In a 10 h continuous flow column experiment, the removal efficiency of ARG consistently exceeded 67.6%, indicating that CNFe had great potential for treating actual dyeing wastewater. Catalytic mechanism studies showed that, under neutral conditions, CNFe mainly removed ARG through adsorption, whereas, under acidic conditions, the Fe0 in CNFe can not only activate molecular oxygen to generate HO· for the oxidative degradation of ARG but also remove ARG via reduction. Furthermore, CNFe can adsorb ARG through hydrogen bonding of surface hydroxyl groups. The developmental toxicity of the generated intermediates was effectively reduced, demonstrating lower environmental risks. Therefore, this study provided a simple, high-efficiency, and economical method for removing dyes from water, which can offer guidance for the treatment of practical dye wastewater. Full article
(This article belongs to the Special Issue Novel Catalytic Techniques for Reducing Organic Pollutants)
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