Vesna Tomašić

The integration of artificial intelligence (AI), machine learning (ML), and computational modeling with experimental catalysis is reshaping materials design and chemical process development. Tailored heterogeneous catalysts including supported metals, zeolites, defect-engineered materials, and multi-element systems exhibit enhanced activity, selectivity, and stability through engineered active sites and porosity. AI and ML approaches enable predictive modeling, high-throughput screening, mechanistic insight, and rational catalyst design by linking synthesis conditions, structural features, and performance metrics across scales. Applications span CO₂ conversion, methane reforming, hydrogen production, polymer recycling, and photocatalysis, with platforms such as PHOTOREAC, QMOF, and PhotoCatDB facilitating the translation from laboratory experiments to reactor-scale processes. Hybrid strategies that combine mechanistic understanding with data-driven models improve interpretability, predictive accuracy, and process optimization. These advances underscore a paradigm shift toward data-driven catalysis, accelerating discovery, supporting sustainable chemical technologies, and emphasizing the role of human expertise in guiding responsible AI deployment.

The conversion of alkanes/alkenes into useful intermediates is highly important in the chemical industry. In this study, the physicochemical properties and catalytically active forms of bismuth molybdates (BiMo) were investigated using the selective oxidation of propene to acrolein as a model reaction. The catalysts were prepared by two methods, coprecipitation and spray-drying, with emphasis on spray-drying. The catalysts were characterized using X-ray diffraction, N₂ adsorption/desorption isotherms, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The catalytic properties of the BiMo samples were studied in a conventional fixed-bed reactor operated under different reaction conditions. The one-dimensional (1D) pseudohomogeneous model was applied to describe the obtained experimental results. The experimental kinetic data were correlated with two complex kinetic models based on multiple reactions (parallel and serial reaction systems). The proposed models were verified by comparing computer simulation data with experimental laboratory results. This study aimed to extend the understanding of the relationship between catalyst composition/structure and catalyst activity/selectivity for different BiMo structures, and to propose kinetic models using two approaches based on parallel and series reactions, in line with efforts to improve the valorization of light olefins.

KIT-6 samples were prepared at hydrothermal aging temperatures of 60, 100, and 140 °C, and used as templates for nanocasting of zirconium-doped ceria. In nanocast samples, the ordered 3D structure collapsed, leaving behind nanorods with a diameter roughly in concordance with the corresponding KIT-6 template pore diameter. In addition to nanocrystalline ceria, a small amount of cubic zirconia is present in the doped samples, but the formation of a solid solution was confirmed by the decrease in the ceria lattice parameter relative to bulk ceria. The specific surface areas of the nanocast samples decreased with the increase in KIT-6 template aging temperature. Ceria bandgap values were slightly blueshifted in comparison with bulk ceria, which was attributed to quantum confinement. No difference between samples concerning lattice ceria defects has been noted. Conversion curves show apparent three-stage conversion with stagnation at temperatures in the range between 250 °C and 300 °C, which is a consequence of abundant adsorption of toluene below 250 °C and desorption above 250 °C. Slight differences in catalytic activity are only due to a difference in the amount of adsorbed toluene caused by differences in the specific surface area of the samples.

This study aimed to investigate the concentrations of BTEX (benzene, toluene, ethylbenzene, ortho-xylene (o-), and meta and para-xylene (m-,p-)) in Croatian households between December 2023 and January 2025. The results showed that BTEX concentrations were higher indoors than outdoors, suggesting a considerable contribution from indoor sources. Significant statistical differences were found between indoor and outdoor levels of ethylbenzene, m-,p-xylene, and o-xylene, especially during cold periods when indoor activities increase and ventilation decreases. Spearman’s correlation analysis showed weak correlations between benzene and other BTEX compounds, implying multiple distinct sources such as cooking, smoking, and outdoor air infiltration.

The aim of this work was the preparation of ceramic monolithic catalysts for the catalytic oxidation of gaseous mixture of benzene, toluene, ethylbenzene and o-xylene BTEX. The possibility of using zirconium dioxide (ZrO₂) as a filament for the fabrication of 3D-printed ceramic monolithic carriers was investigated using fused filament fabrication. A mixed manganese and iron oxide, MnFeO_x, was used as the catalytically active layer, which was applied to the monolithic substrate by wet impregnation. The approximate geometric surface area of the obtained carrier was determined to be 53.4 cm², while the mass of the applied catalytically active layer was 50.3 mg. The activity of the prepared monolithic catalysts for the oxidation of BTEX was tested at different temperatures and space times. The results obtained were compared with those obtained with commercial monolithic catalysts made of ceramic cordierite with different channel dimensions, and with monolithic catalysts prepared by stereolithography. In the last part of the work, a kinetic analysis and the modeling of the monolithic reactor were carried out, comparing the experimental results with the theoretical results obtained with the 1D pseudo-homogeneous and 1D heterogeneous models. Although both models could describe the investigated experimental system very well, the 1D heterogeneous model is preferable, as it takes into account the heterogeneity of the reaction system and therefore provides a more realistic description.

Photocatalytic hydrogen (H₂) production offers a promising solution to energy shortages and environmental challenges by converting solar energy into chemical energy. Hydrogen, as a versatile energy carrier, can be generated through photocatalysis under sunlight or via electrolysis powered by solar or wind energy. However, the advancement of photocatalysis is hindered by the limited availability of effective visible light-responsive semiconductors and the challenges of charge separation and transport. To address these issues, researchers are focusing on the development of novel nanostructured semiconductors and composite materials that can enhance photocatalytic performance. In this paper, we provide an overview of the advanced photocatalytic materials prepared so far that can be activated by sunlight, and their efficiency in H₂ production. One of the key strategies in this research area concerns improving the separation and transfer of electron–hole pairs generated by light, which can significantly boost H₂ production. Advanced hybrid materials, such as organic–inorganic hybrid composites consisting of a combination of polymers with metal oxide photocatalysts, and the creation of heterojunctions, are seen as effective methods to improve charge separation and interfacial interactions. The development of Schottky heterojunctions, Z-type heterojunctions, p–n heterojunctions from nanostructures, and the incorporation of nonmetallic atoms have proven to reduce photocorrosion and enhance photocatalytic efficiency. Despite these advancements, designing efficient semiconductor-based heterojunctions at the atomic scale remains a significant challenge for the realization of large-scale photocatalytic H₂ production. In this review, state-of-the-art advancements in photocatalytic hydrogen production are presented and discussed in detail, with a focus on photocatalytic nanostructures, heterojunctions and hybrid composites.

In this work, ceramic monolithic catalyst carriers based on zirconium dioxide (ZrO₂) were produced using fused filament fabrication (FFF). The active catalyst components were deposited on the resulting carriers using the wet impregnation method. The activity of the prepared monolithic catalysts was evaluated by catalytic oxidation of a mixture of aromatic volatile organic compounds: benzene, toluene, ethylbenzene, and o-xylene (BTEX). The efficiency of the prepared monolithic catalysts was investigated as a function of the geometry of the monolithic carrier (ZDP, Z, and M) and the chemical composition of the catalytically active component (MnFeO_x, MnCuO_x, and MnNiO_x) during the catalytic oxidation of BTEX compounds. The mechanical stability of the catalyst layer and the dimensional stability of the 3D-printed monolithic catalyst carriers were investigated prior to the kinetic measurements. In addition, thorough characterization of the commercial ZrO₂-based filament was carried out. The results of the efficiency of the prepared monolithic catalysts for the catalytic oxidation of BTEX showed that the 3D-printed model M, which contained MnFeO_x as the catalytically active component, was the most successful catalyst for the oxidation of BTEX compounds. The mentioned catalyst enables the catalytic oxidation of all components of the BTEX mixture (>99% efficiency) at a temperature of 177 °C.

Four differently shaped monolithic catalyst supports were made using 3D printing technology. Two catalytically active mixed oxides, MnFeO_x and MnCuO_x, were applied to the monolithic supports using the impregnation technique. Catalysts were characterized using an adhesion test, field emission scanning electron microscopy, X-ray diffraction, and Raman spectroscopy in a manner similar to the density functional theory model. Excellent mechanical stability of the catalyst layer was obtained, with catalyst mass loss under 2% after 30 min of ultrasound exposure. SEM analysis revealed that the catalyst layer was rough but homogeneous in appearance and ~6 μm thick. The presence of double oxides—FeMnO₃ and CuMn₂O₄—as well as single oxides of Mn, Fe, and Cu was established via XRD and Raman spectroscopy. Additional theoretical calculations of Raman spectra for FeMnO₃ and CuMn₂O₄ were performed in order to aid in the interpretation of Raman spectra. The catalytic activity of the prepared catalysts for the catalytic oxidation of a gaseous mixture of benzene, toluene, ethylbenzene, and o-xylene (BTEX) was investigated. The monolithic support with the most complex shape and, consequently, the greatest surface area proved to enable the highest efficiency, while both catalysts performed well having similar conversions.

Many semiconductor photocatalysts are characterized by high photostability and non-toxicity but suffer from the limited excitation in the UV part of the spectrum and the fast recombination of the photogenerated electron–hole pairs. To improve the above properties, biochar-supported composite photocatalysts have recently attracted much attention. Compared with the pure photocatalyst, the biochar-enriched catalyst has superior specific surface area and high porosity, catalytic efficiency, stability, and recoverability. Biochar can be obtained from various carbon-rich plant or animal wastes by different thermochemical processes such as pyrolysis, hydrothermal carbonization, torrefaction, and gasification. The main features of biochar are its low price, non-toxicity, and the large number of surface functional groups. This paper systematically presents the latest research results on the method of preparation of various composites in terms of the choice of photoactive species and the source of biomass, their physico-chemical properties, the mechanism of the photocatalytic activity, and degradation efficiency in the treatment of organic contaminants (dyes and antibiotics) in an aquatic environment. Particular emphasis is placed on understanding the role of biochar in improving the photocatalytic activity of photoactive species.

Current industrial development and other anthropogenic activities are leading to a dramatic increase in the concentration of pollutants in the environment and a strong dependence on non-renewable energy sources