Inorganics

20 pages, 5604 KB

Open AccessArticle

Unraveling the Fe-Dependent Phase Evolution and Structure of Ni-Fe/γ-Al₂O₃ Catalysts: A Combined Experimental and Computational Study

by Semyon A. Gulevich, Mariya P. Shcherbakova-Sandu, Eugene P. Meshcheryakov, Yurij A. Abzaev, Sergey A. Guda, Ritunesh Kumar, Akshay K. Sonwane, Sonali Samal, Ajay K. Kushwaha and Irina A. Kurzina

Inorganics 2025, 13(11), 349; https://doi.org/10.3390/inorganics13110349 (registering DOI) - 24 Oct 2025

Abstract

Nickel–iron (Ni-Fe) catalysts are widely used in industry due to their cost-effectiveness and versatile catalytic properties. This work investigates the structural and morphological characteristics of Ni-Fe catalysts supported on γ-Al₂O₃, synthesized with varying Ni/Fe atomic ratios (from 1:1 to [...] Read more.

Nickel–iron (Ni-Fe) catalysts are widely used in industry due to their cost-effectiveness and versatile catalytic properties. This work investigates the structural and morphological characteristics of Ni-Fe catalysts supported on γ-Al₂O₃, synthesized with varying Ni/Fe atomic ratios (from 1:1 to 20:1). The catalysts were characterized using a combination of experimental techniques including X-ray fluorescence (XRF), X-ray diffraction (XRD), scanning and transmission electron microscopy (SEM/TEM), and selected-area electron diffraction (SAED). Theoretical modeling using the USPEX evolutionary algorithm complemented the experimental data by predicting stable Ni-Fe crystal structures. The results revealed uniform metal distribution on the support with particle sizes ranging from 4.1 to 4.5 nm. SAED analysis confirmed the formation of an intermetallic FeNi phase, particularly in samples with higher iron content. This study demonstrates Ni-Fe interaction effects and will be of interest to researchers in catalysis and materials science working on the development of bimetallic systems. Full article

(This article belongs to the Section Inorganic Materials)

18 pages, 4497 KB

Open AccessArticle

Theoretical Comparison Between Noble Metal (Pd or Ru)-Doped GeS₂ Monolayers as Sensitive Materials upon C₄F₇N Decomposed Gases

by Xinyu Guo, Shouxiao Ma, Yun Liu and Hao Cui

Inorganics 2025, 13(11), 348; https://doi.org/10.3390/inorganics13110348 (registering DOI) - 24 Oct 2025

Abstract

This work comparably investigates the gas sensing potential of noble metal (Pd and Ru)-doped GeS₂ monolayers upon three C₄F₇N decomposed species (FCN, CF₃CN, and C₂F₄) using the first-principles theory, for operation status [...] Read more.

This work comparably investigates the gas sensing potential of noble metal (Pd and Ru)-doped GeS₂ monolayers upon three C₄F₇N decomposed species (FCN, CF₃CN, and C₂F₄) using the first-principles theory, for operation status evaluation in C₄F₇N-insulated devices. The Pd- and Ru-doping effects on the pristine GeS₂ monolayer are analyzed, followed by the adsorption mechanism and sensing performance of two doped monolayers. Our results demonstrate that while Ru doping induces stronger surface interactions with the GeS₂ substrate and consequently exhibits superior adsorption strengths upon the three gases, the Pd-doped monolayer shows remarkable advantages in charge transfer capability that leads to exceptional room-temperature sensitivity responses of −99.6% (FCN), −95.0% (CF₃CN), and −88.0% (C₂F₄), thus significantly outperforming the Ru-doped system. Combined with the instantaneous recovery for gas desorption, the Pd-GeS₂ monolayer holds significance as an ideal room-temperature sensor to monitor the operation status of C₄F₇N-insulated devices in power systems. This research provides promising insights into the application of GeS₂-based materials for gas sensing in power systems and emphasizes the importance of dopant selection in designing high-performance gas sensing materials, especially for developing advanced electrical equipment monitoring technologies. Full article

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23 pages, 5879 KB

Open AccessReview

Synthesis, Photophysical Mechanisms, and Applications of Luminescent Organic–Inorganic Hybrid Metal Halides

by Zhenwen Sheng, Suqin Wang, Bo Shao, Yu He, Zhuang Liu, Hui Zhu and Zhi Sheng

Inorganics 2025, 13(11), 347; https://doi.org/10.3390/inorganics13110347 - 24 Oct 2025

Abstract

Organic–inorganic hybrid metal halides (OIMHs) have attracted widespread attention due to their unique chemical properties, excellent electronic performance, and low-cost fabrication processes. These hybrid materials impose fewer size constraints on the organic components, providing an exciting platform for the molecular-level design of new [...] Read more.

Organic–inorganic hybrid metal halides (OIMHs) have attracted widespread attention due to their unique chemical properties, excellent electronic performance, and low-cost fabrication processes. These hybrid materials impose fewer size constraints on the organic components, providing an exciting platform for the molecular-level design of new materials and functionalities. In this review, we discuss the latest progress in OIMHs. Specifically, we summarize recent advances in their structures, synthetic strategies, and luminescence mechanisms, and highlight their applications in light-emitting diodes (LEDs), information encryption and anti-counterfeiting, sensors, and X-ray imaging. Finally, we discuss the challenges related to structural design, mechanistic understanding, and stability, along with perspectives on future opportunities for OIMHs. Full article

(This article belongs to the Special Issue Advanced Inorganic Semiconductor Materials, 3rd Edition)

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12 pages, 2734 KB

Open AccessArticle

Effect of CaO/SiO₂ and MgO/Al₂O₃ on the Metallurgical Properties of Low Boron-Bearing High-Alumina Slag

by Ye Sun, Zuoliang Zhang, Chunlei Wu and Zhenggen Liu

Inorganics 2025, 13(11), 346; https://doi.org/10.3390/inorganics13110346 - 24 Oct 2025

Abstract

For optimizing the operational efficiency and productivity within blast furnace processes, a profound understanding of the viscous flow characteristics of CaO–SiO₂–MgO–Al₂O₃–B₂O₃ slag systems is of paramount importance. In this study, we conducted a comprehensive [...] Read more.

For optimizing the operational efficiency and productivity within blast furnace processes, a profound understanding of the viscous flow characteristics of CaO–SiO₂–MgO–Al₂O₃–B₂O₃ slag systems is of paramount importance. In this study, we conducted a comprehensive investigation into the influence of the CaO/SiO₂ and MgO/Al₂O₃ ratios on the viscosity, break point temperature (T_Br), and activation energy (E_η) of low boron-bearing high-alumina slag. Concurrently, we elucidated the underlying mechanisms through which these ratios affect the viscous behavior of the slag by employing a combination of analytical techniques, including X-Ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), and thermodynamic modeling using the Factsage software. The experimental findings reveal that, as the CaO/SiO₂ ratio increases from 1.10 to 1.30, the slag viscosity at 1773 K decreases from 0.316 Pa·s to 0.227 Pa·s, while both the T_Br and E_η exhibit an upward trend, rising from 1534 K and 117.01 kJ·mol⁻¹ to 1583 K and 182.86 kJ·mol⁻¹, respectively. Conversely, an elevation in the MgO/Al₂O₃ ratio from 0.40 to 0.65 results in a reduction in slag viscosity at 1773 K from 0.290 Pa·s to 0.208 Pa·s, accompanied by a decrease in T_Br from 1567 K to 1542 K. The observed deterioration in slag flow properties can be attributed to an enhanced polymerization degree of complex viscous structural units within the slag matrix. Ultimately, our study identifies that an optimal viscous performance of the slag is achieved when the CaO/SiO₂ ratio is maintained at 1.25 and the MgO/Al₂O₃ ratio is maintained at 0.55, providing valuable insights for the rational design and control of blast furnace slag systems. Full article

(This article belongs to the Special Issue Mixed Metal Oxides, 3rd Edition)

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40 pages, 15076 KB

Open AccessReview

Recent Advances in Formaldehyde Catalytic Oxidation Catalysts

by Gaoxin Sun, Yike Gao, Xue Luo, Linshui Lian, Jing He, Shuwen Xie, Jiayi Su, Tiancheng Liu and Leilei Xu

Inorganics 2025, 13(11), 345; https://doi.org/10.3390/inorganics13110345 - 23 Oct 2025

Abstract

Formaldehyde (HCHO), a colorless gas, is currently a toxic gas that seriously endangers human health and the environment. To effectively remove formaldehyde, catalytic oxidation is considered to be the most promising, widely studied, and applied method. This method utilizes a catalyst to promote [...] Read more.

Formaldehyde (HCHO), a colorless gas, is currently a toxic gas that seriously endangers human health and the environment. To effectively remove formaldehyde, catalytic oxidation is considered to be the most promising, widely studied, and applied method. This method utilizes a catalyst to promote the reaction of HCHO with O₂, converting it into harmless CO₂ and H₂O. In recent years, researchers have developed various catalysts, including noble metal catalysts (such as Pt, Pd) and transition-metal catalysts (such as Co₃O₄, MnO₂), to improve the efficiency of formaldehyde oxidation. In experimental studies, by optimizing the composition, structure, and reaction conditions of the catalyst, the conversion rate and selectivity of formaldehyde can be significantly increased. This article reviews the current research status of noble metal catalysts and transition metal catalysts in the field of formaldehyde catalytic oxidation, discusses the main factors affecting the efficiency of formaldehyde catalytic oxidation in experimental studies, and finally explores the overall reaction mechanism of formaldehyde catalytic oxidation. In summary, formaldehyde catalytic oxidation technology has broad application prospects in indoor air purification, industrial waste gas treatment, etc. Full article

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20 pages, 4378 KB

Open AccessArticle

Structural and Magneto-Optical Study on the Tetrahedrally Configured [CoCl₂(1-allylimidazole)₂] and Molecular Docking to Hypoxia-Inducible Factor-1α

by Hela Ferjani, Bruno Poti e Silva, Faizul Azam, Yasmeen G. Abou El-Reash, Tarek Yousef, Nahal Rouzbeh, Leonhard Rochels, Sabrina Disch, Sascha A. Schäfer and Axel Klein

Inorganics 2025, 13(11), 344; https://doi.org/10.3390/inorganics13110344 - 23 Oct 2025

Abstract

The Co(II) complex [CoCl₂(AImd)₂] (AImd = 1-allylimidazole) was reinvestigated using a combination of experimental and theoretical methods. The previously reported crystal structure was redetermined and Hirshfeld surface analysis and enrichment ratios were added showing that intermolecular H⋯Cl and π⋯π [...] Read more.

The Co(II) complex [CoCl₂(AImd)₂] (AImd = 1-allylimidazole) was reinvestigated using a combination of experimental and theoretical methods. The previously reported crystal structure was redetermined and Hirshfeld surface analysis and enrichment ratios were added showing that intermolecular H⋯Cl and π⋯π interactions are the primary forces in the crystal structure, while H⋯H interactions dominate the surface of the molecule, making it rather hydrophobic in keeping with a low solubility in water. A Quantum Theory of Atoms in Molecules (QTAIM)/Non-Covalent Interactions (NCI)-Reduced Density Gradient (RDG) analysis on a dimeric model showed that the energies V(r) of the classical H⋯Cl hydrogen bonds range from −3.64 kcal/mol to −0.75 kcal/mol and were augmented by hydrophobic H⋯C interactions of >1 kcal/mol. T-dependent magnetization measurements reveal paramagnetic behavior with an effective magnetic moment of µ_eff = 4.66(2) µ_B. UV-vis absorption spectra in solution showed intense absorptions peaking at 240 nm, corresponding to intraligand π→π* transitions within the 1-allylimidazole moiety and a structured absorption around 600 nm, which is attributed to the spin-allowed d→d transitions of the high-spin Co(II) d⁷ ion in a distorted tetrahedral geometry. Both assignments were confirmed through TD-DFT calculations on the electronic transitions and agree with the DFT-calculated compositions of the frontier molecular orbitals. Molecular docking to hypoxia-inducible factor-1 alpha (HIF-1α) gave a docking score of −5.48 kcal/mol and showed hydrophobic⋯hydrophobic π-stacking interactions with the Ile233, Leu243, Val338, and Leu262 residues. A higher docking score of −6.11 kcal/mol and predominant hydrophobic⋯hydrophobic interactions with Trp296, His279, and Ile281 were found for HIF-1 inhibiting factor (FIH-1). Full article

(This article belongs to the Special Issue Coordination and Organometallic Chemistry for Catalytic and Biomedical Applications)

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11 pages, 2803 KB

Open AccessArticle

Correlation of EPR and Photoluminescence Analysis for Crystalline Defects in Eu³⁺/Yb³⁺-Doped Lutetium Silicate Sol–Gel Powders

by Andrea Danielle Cancino-Moreno, Arturo López-Marure, Stephany Natasha Arellano-Ahumada, Daniel Ramírez-Rosales and Margarita García-Hernández

Inorganics 2025, 13(11), 343; https://doi.org/10.3390/inorganics13110343 - 22 Oct 2025

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Abstract

Crystalline defects such as oxygen vacancies have been studied little by electron paramagnetic resonance (EPR) spectroscopy for silicate-based luminescent materials. In this study, lutetium oxyorthosilicate powders were prepared by the sol–gel method, using TEOS (silicon source) and rare earth salts as precursors. The [...] Read more.

Crystalline defects such as oxygen vacancies have been studied little by electron paramagnetic resonance (EPR) spectroscopy for silicate-based luminescent materials. In this study, lutetium oxyorthosilicate powders were prepared by the sol–gel method, using TEOS (silicon source) and rare earth salts as precursors. The cross-linking agent, Glymo, contributed silicon atoms to the precursor solution in all systems. The addition of Glymo to Lu₂SiO₅, Lu₂SiO₅:Eu and Lu₂SiO₅:Eu/Yb influenced the morphology and chemical structure of the powders, leading to Lu₂Si₂O₇ formation. The crystalline defects in the lutetium silicate systems were investigated by EPR spectroscopy, and several defects related to oxygen were identified, as well as impurities from the precursors. Photoluminescence emission spectra revealed Eu³⁺ transitions between ⁵D₀ → ⁷F₀, ⁵D₀ → ⁷F₁ and ⁵D₀ → ⁷F₂ under 258 nm excitation, in addition to oxygen vacancy emissions between 500 and 550 nm. Oxygen vacancies were identified and confirmed by correlating EPR and photoluminescence studies. Full article

(This article belongs to the Special Issue Phosphors: Synthesis, Properties, and Structures)

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20 pages, 6093 KB

Open AccessArticle

An Integrative Biosynthetic Approach to Silver Nanoparticles: Optimization Modeling, and Antimicrobial Assessment

by Emad Abada, Mukul Sharma, Asmaa A. Alharbi, Shifaa O. Alshammari, Amani Alhejely, Yosra Modafer, Wail Alsolami, Ibrahim Y. Y. Sumaily and Mari Sumayli

Inorganics 2025, 13(11), 342; https://doi.org/10.3390/inorganics13110342 - 22 Oct 2025

Viewed by 150

Abstract

Silver nanoparticles (AgNPs) are valued for their antimicrobial properties, but conventional synthesis often involves toxic chemicals. Eco-friendly biosynthesis using silver-tolerant microbes from contaminated sites offers a sustainable alternative. This study biosynthesized and characterized AgNPs using a native Bacillus sp. from contaminated soil in [...] Read more.

Silver nanoparticles (AgNPs) are valued for their antimicrobial properties, but conventional synthesis often involves toxic chemicals. Eco-friendly biosynthesis using silver-tolerant microbes from contaminated sites offers a sustainable alternative. This study biosynthesized and characterized AgNPs using a native Bacillus sp. from contaminated soil in the Jazan region, Saudi Arabia, and developed predictive models for optimizing synthesis and antimicrobial activity. AgNPs were synthesized under optimized conditions (1.0 mM AgNO₃, 4.0 mL supernatant, pH 8, 85 °C). Characterization using UV–Vis, SEM, TEM, XRD, and FTIR assessed size, shape, structure, and chemistry. Gaussian and second models evaluated yield and inhibition zones based on AgNP concentration, microorganism type, and MIC. The AgNPs were spherical with diameters of 5–10 nm. The optimal nanoparticle yield occurs when the parameters are at their optimal values; C₀ = 1.0 mM, V₀ = 4.0 mL, pH₀ = 8, T₀ = 85 °C. XRD confirmed their crystalline nature, and FTIR showed biomolecular capping agents for stabilization. The Gaussian model accurately predicted synthesis efficiency, validated by 3D plots matching experimental data. The AgNPs showed strong antimicrobial activity against Gram-positive (Bacillus subtilis) (ATCC6051), Staphylococcus aureus (ATCC12600), Gram-negative bacteria Escherichia coli (ATCC11775) and fungi Candida albicans (ATCC10231); with E. coli having the lowest MIC (1.87 μg/mL). The inhibition zone model closely matched observed data. Biosynthesized AgNPs using silver-tolerant Bacillus sp. demonstrated potent antimicrobial effects and provide a green alternative to chemical synthesis. Integrating modeling optimizes biosynthesis and predicts biological performance, supporting future nanobiotechnology and antimicrobial applications. Full article

(This article belongs to the Special Issue Advances in Metallic Nanoparticles for Antibacterial and Antibiofilm Control)

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Inorganics, Volume 13, Issue 11 (November 2025) – 8 articles

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