Advances in Sustainable Remediation Technologies: Advanced Oxidation, Catalytic Nanomaterials, and Computational Modeling

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

Deadline for manuscript submissions: 15 November 2025 | Viewed by 2559

Special Issue Editors


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Guest Editor
1. Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000 Novi Sad, Serbia
2. President of the Association for the International Development of Academic and Scientific Collaboration—AIDASCO, 21000 Novi Sad, Serbia
Interests: computational materials and molecular modeling; computational physics and chemistry; molecular dynamics; molecular docking
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Guest Editor
Faculty of Technology Zvornik, University of East Sarajevo, 75400 Zvornik, Bosnia and Herzegovina
Interests: nonlinear optical quantum phenomena; nanostructured dielectric materials; nanomaterials; biomaterials

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Guest Editor
Department of Chemistry, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia
Interests: pharmacologically active compounds; advanced oxidation processes; statistical data analysis; kinetic methods of analysis

Special Issue Information

Dear Colleagues,

The presence of pharmaceuticals in the environment poses a significant challenge due to their potential ability to harm ecosystems and human health. Conventional removal methods are often unable to completely eliminate these pharmacologically active compounds. However, sustainable catalysis has emerged as a promising solution, offering the effective degradation and mineralization of these compounds via advanced oxidation processes.

Heterogeneous catalysis, in particular, has garnered attention for its ability to utilize novel materials with unique catalytic properties. Despite its potential, the widespread application of these materials is hindered by high costs. Computational modeling, including ab initio calculations and molecular dynamics simulations, emerges as a crucial tool in optimizing the performance of catalysis and predicting the behavior of compounds, thus mitigating the economic barriers to its large-scale implementation.

Thus, we are pleased to announce the launch of a Special Issue entitled "Advancements in Sustainable Remediation Technologies: Integrating Advanced Oxidation Processes, Catalytic Nanomaterials, and Computational Modeling". This Special Issue aims to showcase advancements in catalysis and its application in the removal of pharmaceutical compounds  and the broader pharmaceutical industry.

We welcome the submission of original research papers or reviews that explore various aspects of catalytic materials and their applications, including adsorption, photocatalysis, computational studies, and toxicity assessments. We encourage researchers from diverse fields, including catalysis, environmental chemistry, and pharmaceutical sciences, to contribute their insights and findings to this Special Issue.

We look forward to your contributions and the collective advancement of knowledge in this critical area.

Dr. Sanja J. Armakovic
Dr. Stevan Armaković
Dr. Svetlana Pelemiš
Dr. Maria M. Savanović
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • pharmacologically active compounds
  • advanced oxidation processes
  • nanomaterials
  • catalytic processes
  • environmental chemistry
  • environmental remediation
  • computational modeling
  • toxicity studies

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Published Papers (1 paper)

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Review

48 pages, 2448 KB  
Review
ZnO-Based Photocatalysts: Synergistic Effects of Material Modifications and Machine Learning Optimization
by Sanja J. Armaković, Stevan Armaković, Andrijana Bilić and Maria M. Savanović
Catalysts 2025, 15(8), 793; https://doi.org/10.3390/catal15080793 - 20 Aug 2025
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Abstract
ZnO-based photocatalysts have attracted significant attention for their potential use in advanced oxidation processes for environmental remediation. However, critical challenges, such as rapid charge carrier recombination and narrow light absorption, and poor long-term stability necessitate material modifications to enhance performance. This review provides [...] Read more.
ZnO-based photocatalysts have attracted significant attention for their potential use in advanced oxidation processes for environmental remediation. However, critical challenges, such as rapid charge carrier recombination and narrow light absorption, and poor long-term stability necessitate material modifications to enhance performance. This review provides a comprehensive and critical analysis of recent developments in ZnO-based photocatalysts, including heterojunctions with metal oxides, carbon-based hybrids, metal/non-metal doping, and metal–organic framework materials. Furthermore, emerging trends, such as the integration of atomistic calculations and machine learning (ML) techniques in material design, property prediction, and the optimization of photocatalytic performance, are critically examined. These modern computationally driven approaches provide new insights into band gap engineering, charge transport mechanisms, and the optimization of synthesis parameters, thereby accelerating the discovery of high-performance ZnO-based photocatalysts. However, their practical integration remains limited due to the availability of high-quality datasets and the lack of interdisciplinary methodologies. The review also discusses key research gaps, including emerging environmental applications, as well as stability and scalability challenges, providing a roadmap for future research in data-driven photocatalysis. By evaluating current research, this review aims to provide a foundation for the modification of next-generation ZnO-based photocatalysts for environmental applications. Full article
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