Maria M. Savanović

The increasing emission of harmful gases into the atmosphere represents a major environmental challenge, driving the need for efficient air purification materials. Poly(methyl methacrylate) (PMMA) has emerged as a promising candidate due to its favorable physicochemical properties and adsorption potential. In this study, the interactions between PMMA and selected sulfur-containing pollutants (CH₃SH, COS, CS₂, H₂S, and SO₂) were systematically investigated using a multiscale computational approach. Initial structural exploration was performed using extended tight-binding (xTB) methods, followed by refinement at the density functional theory (DFT) level, while molecular dynamics (MD) simulations were employed to capture the dynamic behavior of the systems. The results suggest that all investigated gases exhibit attractive interactions with PMMA, with interaction strength strongly dependent on molecular polarity and electronic structure. Among the studied systems, SO₂ shows the strongest binding, while CS₂ exhibits the weakest interaction. Energy decomposition based on symmetry-adapted perturbation theory (SAPT) and electronic structure analyses suggest that electrostatic and donor–acceptor interactions play a dominant role for strongly interacting systems, whereas weaker interactions are primarily governed by dispersion forces.

This study aims to elucidate the impact of biostimulants and fungicides on onion yield and quality, utilizing a combined experimental and molecular modeling approach. The biostimulants (Humiblack^®, Agasi^®, and Tifi^®) and fungicides (mancozeb and metalaxyl) were applied to onion crops, resulting in significant improvements in onion quality and yield. The stability and environmental impact of mancozeb and metalaxyl alone and in conjunction with biostimulants were investigated. The stability of the fungicide mixture was assessed in ultrapure water and rainwater, revealing high resistance to hydrolysis. Solar stability assessments, conducted using a sun simulator to mimic environmental conditions, highlighted differences in stability between mancozeb and metalaxyl in the presence of biostimulants. Metalaxyl showed higher photostability owing to the benzene ring. It was also less susceptible to biostimulant effects and remained stable in solution. Density functional theory descriptors and frontier orbital analysis rationalized the higher photoreactivity of mancozeb (smaller HOMO–LUMO gap and broader orbital delocalization). At the same time, molecular dynamics simulations supported stronger solvation of mancozeb and short-range water structuring, consistent with enhanced aqueous susceptibility. The results link fungicide physicochemical properties with field performance and aqueous stability, supporting the use of the fungicide mixture together with a single biostimulant as a practical approach for balancing crop productivity and environmental persistence.

Nowadays, organic, inorganic, and microbial pollutants are listed as a substantial threat to the environment as well as public health, leading to water contamination. Green technologies such as photocatalytic and photoelectrocatalytic processes have appeared as favorable tools for water remediation, leading to effective degradation of pollutants under environmentally relevant operating conditions. With the rapid development of photocatalysis in the 21st century, heterogeneous catalysts have been extensively engineered to improve light utilization and promote surface redox reactions. This review presents an overview of recent advances in the synthesis, design, and application of heterogeneous catalysts for water purification. Key reaction mechanisms, material modifications, and hybrid processes are discussed. Also, the growing need for environmentally friendly, sustainable, and cost-effective catalytic materials is underlined. Attention was given to the role of molecular modeling in understanding catalytic mechanisms and guiding the design of efficient and sustainable catalytic materials. By critically analyzing contemporary progress, limitations, and emerging trends, this review directs future research activities towards increasingly efficient and scalable water purification methods.

In this review article, the photocatalytic properties and applications of TiO₂ and ZnO nanoparticles were studied. Special attention has been paid to their role in advanced oxidation processes. Key aspects of their electronic structure, energy gap, and crystal modifications were discussed, explaining how these factors can affect photocatalytic performance. The advantages and limitations of TiO₂ and ZnO were studied in detail. Special attention was devoted to their practical application in the degradation of pharmaceuticals, pesticides, and dyes, underlying their environmental significance. The review also provides a brief overview of the development of next-generation photocatalysts based on TiO₂ and ZnO, highlighting the need for improved efficiency and stability.

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.

Phthalates (PTs) pose a significant threat to both environmental and human health due to their persistent presence in natural waters.

This study investigates the characterization and performance of self-cleaning TiO₂ surfaces synthesized through a one-step preparation process, followed by enhancement via plasma treatment. The process involved coating aluminum foil with an acrylic paint mixture containing nanoparticles of different mass compositions and subsequent plasma treatment using a continuous plasma arc. Scanning electron microscopy revealed the morphology of the treated surfaces, showing an increase in surface area of plasma-treated materials. Energy-dispersive X-ray spectroscopy revealed changes in oxygen and titanium in acrylic paint/TiO₂ surfaces as the TiO₂ content increased, indicating successful TiO₂ incorporation. Raman spectroscopy showed that the bulk structure of self-cleaning acrylic paints is mainly preserved after plasma treatment. Alternating current impedance spectroscopy assessed that plasma treatment reduced agglomeration and increased active sites, especially for the acrylic paint/TiO₂ surfaces with 0.5 mg/cm³ TiO₂. The contact angle measurements indicated that plasma treatment enhanced the superhydrophobic characteristics and potential self-cleaning abilities of produced acrylic paint/TiO₂ surfaces. The efficacy of these plasma-treated surfaces in self-cleaning was evaluated by testing their performance against puddle sediment and automotive oil samples. The study demonstrated that plasma treatment positively impacted the self-cleaning ability of the acrylic paint/TiO₂ surfaces, particularly those with 0.5 mg/cm³ TiO₂. This enhancement was attributed to the formation of functional groups, improved water repellency, and possible increases in surface area, which collectively contribute to the sustainable self-cleaning properties of the treated surfaces.

Raising awareness of the importance of protecting the environment generates ever-increasing efforts of chemists and material scientists who seek new chemical compounds, production methods, and new types of surfaces and materials with self-cleaning abilities. Taking into consideration the data on increasing pollutant levels in the environment, materials that degrade pollutants could be an acceptable, sustainable solution to improve self-cleaning materials, especially when functionalizing large surfaces characteristic of building materials. The development of building materials that degrade polluting chemicals and carry out the mineralization of pollutant loads has now become a necessity. This work aimed to analyze the environmental performance of TiO2-modified acrylic surfaces under UV‒LED irradiation through the oxidative processes taking place on the illuminated surfaces. The simple approach of synthesis yielded highly affordable self-cleaning surfaces. The self-cleaning properties of these surfaces were tested against three frequently used textile dyes, rhodamine B, methylene blue, and methyl orange. It was demonstrated that rhodamine B was still present after 10 h of irradiation, while methylene blue and methyl orange were successfully self-cleaned after 3 h and 5 h, respectively.

In this study, we developed TiO₂-coated aluminum (TiO₂/Al) surfaces using eco-friendly methods to create efficient and environmentally friendly photoactive materials with the potential to enhance water purification systems. TiO₂ particles were deposited onto aluminum foil surfaces via a spray method, followed by heat treatment at 200 °C for 15 min. The morphology of the TiO₂/Al surfaces, both before and after photocatalytic treatment, was characterized using scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS). The photocatalytic properties of these modified surfaces were evaluated through the degradation of rhodamine B (RB), methylene blue (MB), and methyl orange (MO) under simulated solar and UV–LED irradiation. Among the dyes tested, MO exhibited the highest degradation, influenced by factors such as absorption maximum, molecular structure, charge, and the number of condensed rings. The computational study of interactions between dye molecules and the combined nanoparticle revealed that the binding was the strongest in the case of MO dye. This study also explored the influence of varying the number of TiO₂/Al surfaces in solution (one, five, and ten) on the photodegradation efficiency. The solution with five TiO₂/Al surfaces demonstrated optimal performance, achieving a 16% degradation of RB. The reusability of the TiO₂/Al surfaces was confirmed through five successive runs of RB degradation. The results indicate that TiO₂/Al surfaces are a promising solution for addressing water contamination challenges and advancing sustainable water treatment practices.