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17 pages, 2574 KB  
Communication
Self-Powered Triboelectric Vibration Sensor with Gap-and-Substrate-Tuned Design for Real-Time Monitoring of Automotive Engine Operating States
by Min Seok Jang, Jiyong Park and Young Won Kim
Sensors 2026, 26(9), 2726; https://doi.org/10.3390/s26092726 - 28 Apr 2026
Abstract
Continuous monitoring of vehicle engine vibration is a key enabler of real-time diagnostics, yet conventional accelerometers require an external power supply and fit poorly into the distributed sensor networks envisioned for next-generation vehicles. Triboelectric nanogenerators offer an attractive self-powered alternative, but their direct [...] Read more.
Continuous monitoring of vehicle engine vibration is a key enabler of real-time diagnostics, yet conventional accelerometers require an external power supply and fit poorly into the distributed sensor networks envisioned for next-generation vehicles. Triboelectric nanogenerators offer an attractive self-powered alternative, but their direct application to the vibration of a running passenger vehicle engine, and the explicit link between sensor design parameters and individual engine operating states, remains largely unexplored. Here, we address this gap by co-tuning the air gap and the substrate rigidity of a contact-separation triboelectric vibration sensor to the vibration spectrum of an automotive engine. A systematic 3 × 3 design sweep across three gap distances and three substrate types identifies a single configuration that simultaneously resolves the low-frequency idle band and the higher-frequency acceleration band of a four-cylinder gasoline engine. A frequency-amplitude response map confirms that the real engine operating points fall within the sensitive region of the optimized device, and an on-vehicle test demonstrates clean discrimination of all seven operating states, from ready to shut-down, without any external power. The results establish design guidelines for source-matched triboelectric vibration sensors and outline a practical path toward self-powered, wireless-ready engine health monitoring in future vehicles. Full article
(This article belongs to the Section Nanosensors)
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30 pages, 9740 KB  
Article
Spiral-Loop Sequential-Phase-Fed Radial-Sector Patch CP Antenna with Metasurface Superstrate and Parasitic Elements for S-Band CubeSats
by Apiwat Jirawattanaphol, Nathapat Supreeyatitikul, Kentaro Kitamura and Mengu Cho
Technologies 2026, 14(5), 263; https://doi.org/10.3390/technologies14050263 - 27 Apr 2026
Abstract
This work presents a spiral-loop sequential-phase (SLSP)-fed radial-sector patch circularly polarized (CP) antenna for S-band CubeSat platforms. The architecture stacks three RO4003C substrates in an aluminum enclosure: a lower layer with tapered-blade parasitic elements, a middle layer with the SLSP feed and four [...] Read more.
This work presents a spiral-loop sequential-phase (SLSP)-fed radial-sector patch circularly polarized (CP) antenna for S-band CubeSat platforms. The architecture stacks three RO4003C substrates in an aluminum enclosure: a lower layer with tapered-blade parasitic elements, a middle layer with the SLSP feed and four radial-sector patches, and an upper tilted hexagonal metasurface superstrate separated by an air-gap. Characteristic mode analysis is used to realize an orthogonal modal pair. A prototype integrated on a CubeSat structure was measured in an anechoic chamber and validated under vibration and thermal-vacuum testing per ECSS/NASA practices. The antenna achieves a measured return loss bandwidth of 2–2.34 GHz, an axial ratio bandwidth of 2.04–2.25 GHz, and a maximum gain of 7.24 dBic at 2.18 GHz. The metasurface and parasitic elements enhance bandwidth while maintaining boresight CP. The novelty lies in the integration of SLSP-fed radial-sector patches with a tilted hexagonal metasurface superstrate and tapered-blade parasitic elements within a compact stacked configuration, making the proposed antenna well suited for CubeSat S-band applications. Full article
(This article belongs to the Special Issue Antenna and RF Circuit Advances for Next-Generation Wireless Systems)
33 pages, 15454 KB  
Article
Physics-Guided Multitask Learning for Joint Prediction of Band Gap and Static Dielectric Response in Oxide ABO3 Perovskites
by Yu Sun, Yihang Qin, Wenhao Chen, Wenhui Zhao and Haoran Sun
Crystals 2026, 16(5), 288; https://doi.org/10.3390/cryst16050288 - 27 Apr 2026
Abstract
Oxide perovskites with simultaneously large band gaps and high-static dielectric constants are of considerable interest for advanced microelectronics, dielectric devices, and energy storage applications, yet their discovery remains challenging because electronic insulation, lattice polarizability, and thermodynamic accessibility are strongly coupled and often mutually [...] Read more.
Oxide perovskites with simultaneously large band gaps and high-static dielectric constants are of considerable interest for advanced microelectronics, dielectric devices, and energy storage applications, yet their discovery remains challenging because electronic insulation, lattice polarizability, and thermodynamic accessibility are strongly coupled and often mutually competitive. Here, we develop a physics-guided multitask learning framework for the joint prediction of the band gap and static dielectric response in chemically constrained single-perovskite oxide ABO3 compounds. To ensure data fidelity and physical comparability, the learning space is strictly restricted to simple oxide ABO3 perovskites from the Materials Project, while mixed-fidelity band gaps, heterogeneous dielectric definitions, and chemically inconsistent samples are excluded. The model integrates role-aware A-/B-site descriptors, perovskite-specific geometric and structural features, multitask prediction of Eg, εtotal, εelectronic, and εionic, explicit physical consistency constraints, auxiliary candidate classification, ranking learning, and reliability-aware screening with uncertainty and out-of-distribution control. Under B-site-grouped cross-validation, the framework achieves 97.4% accuracy, Recall of 96.5%, and an F1 score of 96.1%, while maintaining robust transferability on the independent JARVIS validation set. The results show that high-gap/high-k candidates occupy a chemically non-random subspace governed by B-site-centered electronic–lattice coupling, and that physically consistent multitask learning substantially improves both predictive coherence and candidate enrichment. More broadly, this study establishes a data-consistent, physics-constrained, and transferable paradigm for the intelligent discovery of functional oxide dielectrics. Full article
(This article belongs to the Special Issue Perovskites: Crystal Structure, Properties and Applications)
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26 pages, 3747 KB  
Article
Biotemplated Artificial Olive Leaf-Structured TiO2 Decorated with Pt and Au for Enhanced Photocatalytic Hydrogen Production
by Juan Martín-Gómez, Jesús Hidalgo-Carrillo, M. Carmen Herrera-Beurnio, Alejandro Ariza-Pérez, Alberto Marinas and Francisco J. Urbano
Biomimetics 2026, 11(5), 300; https://doi.org/10.3390/biomimetics11050300 - 26 Apr 2026
Abstract
Biotemplated strategies inspired by natural architecture have emerged as an effective strategy to improve the performance of photocatalytic materials. In this work, TiO2-based photocatalysts were synthesized using olive leaves as a biological template to reproduce their hierarchical microstructure and enhance photocatalytic [...] Read more.
Biotemplated strategies inspired by natural architecture have emerged as an effective strategy to improve the performance of photocatalytic materials. In this work, TiO2-based photocatalysts were synthesized using olive leaves as a biological template to reproduce their hierarchical microstructure and enhance photocatalytic hydrogen production. The artificial olive leaf (AOL) support was obtained through a biotemplated ion-exchange process followed by hydrolysis and calcination. It was then modified by photodeposition of Au or Pt nanoparticles. The materials were characterized by SEM, XRD, N2 adsorption–desorption, UV–Vis spectroscopy, and XPS to evaluate their structural and optical properties. SEM confirmed the successful replication of both the external morphology and internal architecture of the olive leaf, while XRD revealed low crystallinity with anatase as the only TiO2 phase. Optical characterization showed a reduced band gap (~2.97 eV), and extended absorption toward the visible region, with Au nanoparticles exhibiting a plasmonic band at ~550 nm, whereas Pt enhanced light-harvesting efficiency. XPS indicated the presence of oxygen vacancies and Ti3+ species that promote metal–support interactions. Photocatalytic glycerol photoreforming showed a strong enhancement in hydrogen production after noble metal incorporation, reaching up to 14-fold under UV irradiation and 23-fold under simulated solar light for the Pt-modified catalyst, highlighting the synergy between biotemplated structuring and noble metal deposition. Full article
(This article belongs to the Special Issue Bioinspired Structural Materials for Energy Applications)
15 pages, 2434 KB  
Article
Linear and Nonlinear Dynamics of Crystals with B2 (CsCl) Structure
by Dina U. Abdullina, Sergey V. Dmitriev, Ilya S. Sugonyako, Arseny M. Kazakov and Elena A. Korznikova
Crystals 2026, 16(5), 286; https://doi.org/10.3390/cryst16050286 - 25 Apr 2026
Viewed by 185
Abstract
This study investigates the phenomenon of supratransmission in three-dimensional crystals with a B2 (CsCl) structure, employing classical molecular dynamics with β-Fermi–Pasta–Ulam–Tsingou potentials up to fourth-nearest neighbors. We analyze energy transfer from a harmonically driven surface into the crystal bulk across various frequency regimes [...] Read more.
This study investigates the phenomenon of supratransmission in three-dimensional crystals with a B2 (CsCl) structure, employing classical molecular dynamics with β-Fermi–Pasta–Ulam–Tsingou potentials up to fourth-nearest neighbors. We analyze energy transfer from a harmonically driven surface into the crystal bulk across various frequency regimes relative to the phonon spectrum. While low-amplitude excitation results in energy transmission only within the phononic bands, high-amplitude driving triggers supratransmission in the phononic gap and above the optical band. Our results demonstrate that in these nonlinear regimes, energy is transported not by linear phonon waves but by discrete breathers (DBs) emitted quasi-periodically from the surface. A key finding is the distinct sublattice selectivity of these excitations: gap DBs propagate primarily along the heavy atom sublattice, whereas above-spectrum DBs travel along the light atom sublattice. We quantify the velocities and oscillation periods of these localized modes, revealing their critical role in bypassing linear spectral restrictions. These findings provide new insights into nonlinear energy transport in binary alloys and suggest potential applications for controlling heat flow and signal processing in crystals. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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12 pages, 2592 KB  
Article
Cerium-Doped ZnO Thin Films for Photocatalysts
by Pavlina Bancheva-Koleva, Stephan Kozhukharov, Christian Girginov, Ivo Banchev, Plamen Petkov, Tamara Petkova and Georgi Avdeev
Materials 2026, 19(9), 1739; https://doi.org/10.3390/ma19091739 - 24 Apr 2026
Viewed by 84
Abstract
In this work, Ce-doped ZnO thin films at various contents of cerium were deposited on glass substrates by thermal vacuum evaporation to study the influence of Ce concentration on their optical, structural, morphological, and photocatalytic behavior. Pure ZnO and Ce-doped ZnO films doped [...] Read more.
In this work, Ce-doped ZnO thin films at various contents of cerium were deposited on glass substrates by thermal vacuum evaporation to study the influence of Ce concentration on their optical, structural, morphological, and photocatalytic behavior. Pure ZnO and Ce-doped ZnO films doped with 2% and 5% Ce were characterized by SEM, XRD, AFM, UV–VIS spectroscopy, and ellipsometry. The XRD analysis confirmed that all the films retained the hexagonal wurtzite structure, while Ce incorporation induced lattice strain and reduced crystallite size, particularly at higher doping levels. SEM and AFM studies showed that films with 2% Ce exhibited smaller grain size and lower roughness, whereas 5% Ce-doped films showed grain growth and increased roughness. Pure ZnO films displayed high transparency (>90%), whereas Ce incorporation caused a red shift in the absorption edge and narrowing of the optical band gap due to defect-related states and lattice distortion. Photocatalytic experiments revealed that Ce doping improved charge carrier separation and increased the number of oxygen vacancies. Among all samples, the 2% Ce-doped ZnO film demonstrated the highest photocatalytic efficiency. These findings highlight the importance of controlled Ce doping in tuning the microstructure, optical properties, and photocatalytic performance of ZnO thin films, making them suitable for environmental remediation and optoelectronic applications. Full article
26 pages, 5583 KB  
Article
One-Step Calcined Bi-Doped g-C3N4: Surface–Interface Mechanism for Ciprofloxacin Photocatalytic Degradation
by Yuan Tian, Xian Liu, Tianqi Ren, Wen Pan and Qiyao Zhang
Catalysts 2026, 16(5), 378; https://doi.org/10.3390/catal16050378 - 24 Apr 2026
Viewed by 200
Abstract
The widespread presence of ciprofloxacin (CIP) in aquatic environments threatens ecological and public health, yet conventional treatment processes fail to remove such persistent contaminants. Conventional solvothermal synthesis of Bi-doped g-C3N4 photocatalysts involves complicated procedures and low productivity. Herein, we employ [...] Read more.
The widespread presence of ciprofloxacin (CIP) in aquatic environments threatens ecological and public health, yet conventional treatment processes fail to remove such persistent contaminants. Conventional solvothermal synthesis of Bi-doped g-C3N4 photocatalysts involves complicated procedures and low productivity. Herein, we employ a single-step, template-free and solvent-free green calcination method to construct Bi3+-modified g-C3N4 with strong Bi-N coordination interactions. A series of Bi/g-C3N4 photocatalysts with Bi-doping mass ratios of 0.09–0.34 wt% was prepared, and the structure–performance relationship as well as the surface–interface reaction mechanism for ciprofloxacin (CIP) degradation were systematically elucidated. Experimental results confirm that Bi3+ incorporates into the lattice via Bi-N coordination bonds with nitrogen in the g-C3N4 framework, which narrows the band gap, suppresses photogenerated carrier recombination, and constructs a loose porous morphology beneficial for increasing specific surface area and active sites. Under optimal conditions, 15Bi/g-C3N4 achieves 97.6% degradation of 15 mg L−1 CIP within 90 min, which is 13.7% higher than that of pristine g-C3N4. The effects of catalyst dosage, initial pH, CIP concentration, common coexisting ions, and different real water matrices on the degradation performance were systematically investigated. Radical quenching experiments combined with ESR characterization confirm that h+ is the dominant reactive species responsible for CIP degradation. This green, simple and scalable method yields uniform products, and the resulting materials exhibit high efficiency, economic feasibility and environmental safety, demonstrating promising potential for antibiotic wastewater treatment. Full article
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11 pages, 2576 KB  
Article
Promising Thermoelectric Performance of Janus Monolayer ZrBrI
by Jingfeng Wang, Wenyan Jiao, Zihe Li and Huijun Liu
Materials 2026, 19(9), 1716; https://doi.org/10.3390/ma19091716 - 23 Apr 2026
Viewed by 192
Abstract
The Janus monolayers have recently attracted substantial interest due to their unique asymmetric structures and intriguing physical properties. In this work, we explore the thermoelectric properties of the Janus monolayer ZrBrI, using first-principles calculations and Boltzmann transport theory. We demonstrate that the system [...] Read more.
The Janus monolayers have recently attracted substantial interest due to their unique asymmetric structures and intriguing physical properties. In this work, we explore the thermoelectric properties of the Janus monolayer ZrBrI, using first-principles calculations and Boltzmann transport theory. We demonstrate that the system maintains good dynamic and thermal stability, as evidenced by the absence of imaginary phonon modes and small lattice fluctuation at a higher temperature of 600 K. The hybrid functional calculations reveal that the monolayer exhibits a relatively small indirect gap of 1.22 eV, and the energy bands near the conduction band minimum exhibit double degeneracy with weak dispersions, which is very beneficial for enhancing the n-type power factor. Meanwhile, a relatively lower lattice thermal conductivity is found due to strong lattice anharmonicity caused by the antibonding state and the symmetry breaking of the structure. Collectively, a larger ZT value of 3.9 at 600 K can be realized for the n-type Janus monolayer ZrBrI at an optimal concentration of 1.89×1013 cm2, highlighting its promising thermoelectric application in the intermediate temperature region. Full article
(This article belongs to the Section Materials Physics)
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33 pages, 2532 KB  
Article
Antibacterial Activity and Photocatalytic Properties of Zinc Oxide Nanoparticles Biosynthesized Using Licania tomentosa Leaf Extract: Optimization and Kinetic Studies
by Moudo Thiam, Vanessa O. Arnoldi Pellegrini, Ruth Celestina Condori Mamani, Fernanda Cassieri, Haryne Lizandrey Azevedo Furtado, Michael Santos Ribeiro, Aruanã Joaquim Matheus Costa Rodrigues Pinheiro, Luís Cláudio Nascimento da Silva, Balla D. Ngom, Mario de Oliveira and Igor Polikarpov
Processes 2026, 14(9), 1334; https://doi.org/10.3390/pr14091334 - 22 Apr 2026
Viewed by 185
Abstract
Licania tomentosa leaf extract was used to synthesize zinc oxide nanoparticles (ZnO NPs) which were systematically analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-Visible (UV-Vis) and Fourier transform infrared (FT-IR) spectroscopies and energy-dispersion X-ray spectroscopy (EDS) methods. Based on XRD scans, [...] Read more.
Licania tomentosa leaf extract was used to synthesize zinc oxide nanoparticles (ZnO NPs) which were systematically analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-Visible (UV-Vis) and Fourier transform infrared (FT-IR) spectroscopies and energy-dispersion X-ray spectroscopy (EDS) methods. Based on XRD scans, the green NPs have an average crystallite size of 15.9 nm as estimated using the Scherrer equation and have a roughly spherical shape with an average diameter of 25.15 ± 1.2 nm as calculated from SEM data. As estimated from the Tauc plot based on UV-Vis absorption spectra, ZnO NPs have a small band gap of 3.0 eV. The biosynthesized ZnO NPs were effectively utilized for the photodegradation of methylene blue (MB) and crystal violet (CV) dyes under UV illumination with resulting MB and CV degradation efficiencies of ~94% and ~81% after 60 min and 70 min, with pH = 12 and pH = 10, respectively. Different experimental parameters such as NPs quantity, experimental pH, light intensity and initial concentration of dyes were varied to test the performance of the catalyst. Furthermore, efficient recycling of the catalyst was demonstrated. We also undertook antimicrobial studies of the green ZnO NPs. The ZnO NPs demonstrated broad-spectrum antimicrobial efficacy against Escherichia coli ATCC 35218, Enterococcus faecalis ATCC 29737, Klebsiella pneumoniae ATCC 700603, Pseudomonas aeruginosa ATCC 27853, P. aeruginosa B3, Staphylococcus aureus ATCC 29213, and S. aureus SA01, with the minimum inhibitory concentration (MIC) and the inhibitory concentrations associated with 50% effect (IC50) values ranging from 250 to 2000 µg/mL and 7.74 to 283.14 µg/mL, respectively. The nanoparticles also significantly inhibited biofilm formation by E. faecalis ATCC 29737, P. aeruginosa ATCC 27856, and S. aureus SA03. The antimicrobial efficiency of the ZnO NPs against Escherichia coli ATCC 25922 and Staphylococcus aureus SA03 isolates was also assessed using the disk diffusion assays. Taken together, our results reveal that the biosynthesized ZnO NPs are promising multifunctional materials with potential applications in antimicrobial treatments, biofilm control, and photocatalytic remediation. Full article
(This article belongs to the Special Issue Synthesis and Applications of Nanomaterials)
17 pages, 23874 KB  
Article
Mechanical Performance of FDM-Printed PLA Joined by Portable Friction Stir Welding: Influence of Infill Density and Tool Pin Geometry
by Juan Antonio Almazán, Miguel Ángel Almazán, Marta M. Marín, Amabel García-Domínguez and Eva María Rubio
Polymers 2026, 18(9), 1013; https://doi.org/10.3390/polym18091013 - 22 Apr 2026
Viewed by 517
Abstract
This study evaluates the mechanical performance of FDM-printed poly(lactic acid) (PLA) structures joined using a portable Friction Stir Welding (FSW) device. A non-destructive optical band method was employed to assess weld homogeneity and material flow consistency. The influence of substrate infill density (15% [...] Read more.
This study evaluates the mechanical performance of FDM-printed poly(lactic acid) (PLA) structures joined using a portable Friction Stir Welding (FSW) device. A non-destructive optical band method was employed to assess weld homogeneity and material flow consistency. The influence of substrate infill density (15% and 100%) and tool pin geometry (cylindrical and truncated conical) was systematically analyzed. Results indicate that substrate density is the primary determinant of joint integrity; 100% infill specimens demonstrated superior structural homogeneity and consistent intensity profiles, whereas 15% infill specimens exhibited significant intensity fluctuations and poor consolidation, even with the addition of filler material. The mechanical evaluation revealed that the use of a tool pin is essential for effective load transfer, as specimens welded without internal agitation achieved only baseline tensile strengths of approximately 4 MPa. Among the pin-driven configurations, the cylindrical geometry outperformed the truncated conical design, reaching a peak tensile stress of 8.02 ± 1.42 MPa, corresponding to a joint efficiency of 27% relative to the 100% infill base material, compared to 6.25 ± 1.43 MPa. This performance gap is attributed to the cylindrical pin’s ability to maintain higher shear rates and more uniform pressure distribution at the weld root. These findings demonstrate the feasibility of portable FSW for structural joining of additively manufactured polymers and establish critical processing parameters for the optimization of portable FSW in engineering applications. Full article
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17 pages, 2165 KB  
Article
Modeling and Analysis of Bandgap Optimization for Periodic Thin-Walled Stiffened Coupled Structures Based on Null-Space Method and Kirchhoff Thin-Plate Theory
by Xinghui Wu, Zewei Wang, Xian Hong and Wenjie Guo
Machines 2026, 14(5), 461; https://doi.org/10.3390/machines14050461 - 22 Apr 2026
Viewed by 175
Abstract
Aiming at the problems of cumbersome parameter tuning and low computational efficiency in traditional methods for the bandgap optimization of periodic thin-walled stiffened coupled structures, this paper integrates the null-space method with the Kirchhoff thin-plate theory to establish an efficient model for bandgap [...] Read more.
Aiming at the problems of cumbersome parameter tuning and low computational efficiency in traditional methods for the bandgap optimization of periodic thin-walled stiffened coupled structures, this paper integrates the null-space method with the Kirchhoff thin-plate theory to establish an efficient model for bandgap analysis. The proposed method realizes matrix-based construction of coupled and periodic boundary conditions, decouples boundary constraints from displacement shape functions, avoids the limitations of virtual spring stiffness, and requires no remeshing during parameter variation. Comparisons with the finite element method verify its convergence and accuracy: the average deviation of bandgap widths in the 0–250 Hz range is 0.37 Hz, and the computational efficiency is about 2.5 times that of FEM(Finite Element Method). This paper also systematically analyzes the effects of four key parameters, including thin-wall thickness, stiffener thickness, stiffener height and stiffener spacing, on the number and width of bandgaps and proposes targeted optimization strategies for different engineering scenarios. The results provide a new method for vibration and noise reduction design of such structures and lay a foundation for future bandgap modeling and optimization of advanced lightweight periodic structures. Full article
(This article belongs to the Special Issue Nonlinear Vibrations and Complex Dynamics in Mechanical Systems)
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19 pages, 2321 KB  
Review
Metal Decorated–ZnO and TiO2 Nanocomposites for Degradation of Organic Pollutants—A Mini Review
by Mpho Phillip Motloung and Mokgaotsa Jonas Mochane
Inorganics 2026, 14(5), 120; https://doi.org/10.3390/inorganics14050120 - 22 Apr 2026
Viewed by 396
Abstract
Water pollution caused by harmful organic pollutants discharged from various industries, such as textiles, pharmaceuticals, papermaking, and printing, is resulting in serious health complications and adversely impacting aquatic life. Numerous strategies/methods have been employed to remove these pollutants from water streams. Amongst them, [...] Read more.
Water pollution caused by harmful organic pollutants discharged from various industries, such as textiles, pharmaceuticals, papermaking, and printing, is resulting in serious health complications and adversely impacting aquatic life. Numerous strategies/methods have been employed to remove these pollutants from water streams. Amongst them, photocatalysts have proven effective in tackling these issues. Zinc oxide (ZnO) and titanium Dioxide (TiO2) photocatalysts are at the forefront due to their exceptional properties, which render them ideal for wastewater treatment. However, their full capacity as photocatalysts is limited by the wide band gap and faster electron-hole recombination rates. Metal decoration on the surface of these semiconductors is one of the fascinating strategies to address these limitations. In this brief review, the synthesis, morphology, and photocatalytic activity of ZnO and TiO2 decorated with metal nanoparticles (NPs) towards the degradation of harmful organic pollutants from various industries are presented. Metal decoration of the surface of ZnO and TiO2 is a viable method to enhance the photocatalytic activity of these semiconductors, particularly under visible light. Full article
(This article belongs to the Special Issue Inorganic Photocatalysts for Environmental Applications)
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20 pages, 6695 KB  
Article
Exploiting Exchange-Correlation Functionals’ Performance for Structure and Property Prediction of the NaAlP2O7 Solid Electrolyte Material
by Mashaole Stuart Mamabolo, Donald Hlungwani, Kemeridge Tumelo Malatji, Phuti Esrom Ngoepe and Raesibe Sylvia Ledwaba
Materials 2026, 19(9), 1673; https://doi.org/10.3390/ma19091673 - 22 Apr 2026
Viewed by 261
Abstract
First-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation for the exchange-correlation functional is crucial, as it strongly affects the accuracy of DFT calculations. This study compares the performance capabilities of three [...] Read more.
First-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation for the exchange-correlation functional is crucial, as it strongly affects the accuracy of DFT calculations. This study compares the performance capabilities of three approximations on the energetics, mechanical and electronic properties, and crystal structure of NaAlP2O7, which is an insulator with a wide band gap that suppresses its electronic conductivity. Two of these approximations are based on Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) and the other on the strongly constrained and appropriately normed (SCAN) meta-GGA. We explore these materials as a contribution to the development of new solid electrolytes (SEs) for sodium-ion batteries (NIBs), which have the potential to mitigate challenges related to lifecycle, safety, and low ionic conductivity. The performance of these batteries largely emanates from the extraordinary demand for high-performing energy storage technologies. This study revealed that PBEsol accurately predicted lattice parameters that closely aligned with experimental values. However, r2SCAN provided the most reliable predictions of the structural and electronic properties of the NaAlP2O7 solid electrolyte compared to PBE and PBEsol. Findings demonstrated that the material is structurally, mechanically, electronically, and thermodynamically stable, but exhibits vibrational instability, which may scatter ions and reduce ionic conductivity due to the presence of imaginary frequencies. Our results highlight the importance of selecting appropriate functionals for solid electrolyte DFT computations. The r2SCAN functional appears to be a promising choice for calculating NaAlP2O7 properties. Full article
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16 pages, 1976 KB  
Article
Surface Evolution and Visible-Light Photocatalytic Activity of Sol–Gel Derived Co3O4 Thin Films as a Function of Annealing Temperature
by H.I. Barragán-Méndez, Y.J. Acosta-Silva, S. Rivas, S. Gallardo-Hernández and A. Méndez-López
Gels 2026, 12(4), 345; https://doi.org/10.3390/gels12040345 - 20 Apr 2026
Viewed by 261
Abstract
Thin-film cobalt oxides have attracted increasing attention due to their visible-light activity and potential environmental applications. In this work, Co3O4 coatings were prepared on glass substrates through a sol–gel dip-coating process followed by thermal treatment at 450, 500, and 550 [...] Read more.
Thin-film cobalt oxides have attracted increasing attention due to their visible-light activity and potential environmental applications. In this work, Co3O4 coatings were prepared on glass substrates through a sol–gel dip-coating process followed by thermal treatment at 450, 500, and 550 °C. Structural characterization was carried out using X-ray diffraction (XRD) and Raman spectroscopy. Diffraction patterns, together with the Raman spectra, indicate the formation of the cubic spinel phase of Co3O4, while sharper diffraction peaks appeared at higher annealing temperatures, indicating improved crystallinity of the films. Surface morphology was analyzed by scanning electron microscopy (SEM) and atomic force microscopy (AFM). SEM observations revealed continuous polycrystalline coatings, whereas AFM measurements showed clear variations in surface topography and roughness produced by thermal treatment. Wettability measurements obtained from contact angle (CA) analysis indicate modifications in the surface properties of the films as the annealing temperature changes. Optical characterization performed by ultraviolet–visible spectroscopy (UV–Vis) showed strong absorption in the visible region with an indirect band gap close to 1.58 eV. Photocatalytic activity was evaluated through the degradation of methylene blue under visible-light irradiation. Degradation efficiencies of approximately 93.9%, 97.4% and 98.7% were obtained after 5 h for films annealed at 450, 500, and 550 °C, respectively. Full article
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19 pages, 10958 KB  
Article
Cylindropuntia cholla Assisted Green Synthesis of Ag-Doped ZnO Nanoparticles for Methylene Blue Degradation
by Dillian Toledo Rodríguez, Guillermo Amaya Parra, Hugo A. Borbón Núñez, Franklin MuñozMuñoz and Priscy A. Luque Morales
Materials 2026, 19(8), 1627; https://doi.org/10.3390/ma19081627 - 18 Apr 2026
Viewed by 364
Abstract
Zinc oxide (ZnO) is a semiconductor with photocatalytic activity, although it presents limitations due to its band gap and the rapid recombination of the electron–hole pair; therefore, strategies such as doping have been explored. In this work, ZnO nanoparticles doped with 3% and [...] Read more.
Zinc oxide (ZnO) is a semiconductor with photocatalytic activity, although it presents limitations due to its band gap and the rapid recombination of the electron–hole pair; therefore, strategies such as doping have been explored. In this work, ZnO nanoparticles doped with 3% and 5% silver (Ag) were synthesized using a Cylindropuntia cholla root extract as a reducing and stabilizing agent. The structural, chemical, and optical properties of the synthesized nanoparticles were investigated using Fourier Transform Infrared Spectroscopy (FT-IR), X-ray Diffraction (XRD), Cathodoluminescence (CL), X-ray Photoelectron Spectroscopy (XPS), and Energy-Dispersive X-ray Spectroscopy (EDS). FT-IR shows that the nanoparticles have peaks between 400 cm−1 and 406 cm−1, attributed to the Zn–O bond. XRD characterization confirmed the formation of the wurtzite crystalline phase of ZnO, as well as the cubic phase of Ag. CL reveals two peaks: one attributed to the ultraviolet (UV) region and another in the visible region, which is associated with defects in the lattice. XPS and EDS confirm the presence of Zn, O, and Ag in the samples. The degradation of methylene blue was 90.9%, 96.4%, and 97.0% for ZnO, 3AgZnO, and 5AgZnO, respectively, demonstrating an improvement in dye degradation efficiency when doping ZnO nanoparticles with Ag. Full article
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