Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline

Search Results (105)

Search Parameters:
Keywords = NbSe2

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
22 pages, 1683 KB  
Article
Geostatistical Assessment of Critical Raw Materials in Nine Mining and Metallurgical Waste Types from the Cartagena–La Unión District (SE Spain)
by Ángel Brime Barrios, Alberto Alcolea, Ana Méndez and Roberto Rodríguez-Pacheco
Minerals 2026, 16(5), 477; https://doi.org/10.3390/min16050477 - 30 Apr 2026
Viewed by 343
Abstract
Mining and metallurgical residues represent one of the largest untapped secondary raw-material resources in Europe; however, their critical raw material (CRM) potential remains insufficiently quantified. This study applies a comprehensive mineralogical, geochemical, and geostatistical framework to evaluate nine distinct waste types from the [...] Read more.
Mining and metallurgical residues represent one of the largest untapped secondary raw-material resources in Europe; however, their critical raw material (CRM) potential remains insufficiently quantified. This study applies a comprehensive mineralogical, geochemical, and geostatistical framework to evaluate nine distinct waste types from the Cartagena–La Unión Mining District (SE Spain), a historically exploited polymetallic system. A total of 79 samples were analysed using X-ray diffraction, wavelength-dispersive X-ray fluorescence, and advanced multivariate statistical techniques (correlation analysis, principal component analysis and hierarchical clustering) to identify geochemical associations controlling CRM distribution. The results reveal strong geochemical heterogeneity, with systematic enrichment in Co, Ni, Cu, Ga, Nb, and rare-earth proxies. Three dominant geochemical controls were identified: (i) a lithogenic silicate association governing Al–Si–Ti–Nb patterns, (ii) a sulphide-derived metalliferous association characterized by Cu–As–Sb, and (iii) an oxidation–adsorption association responsible for Ga–Y affinity. Several CRM concentrations approach or exceed typical global ore grades for secondary resources, particularly in flotation-derived and oxidation-rich residues. Geostatistical modelling confirms spatially coherent CRM hotspots, with base-metal enrichment linked to sulphide relics and Ga–Nb–Y controlled by Fe–Mn oxyhydroxides. Environmental assessment indicates potential metal mobility under acidic conditions, while also highlighting significant remediation benefits associated with residue reprocessing. Taken together, this study provides a robust and reproducible methodology for CRM assessment in legacy mining wastes and identifies priority residue types within the district with the highest strategic recovery potential. Full article
Show Figures

Figure 1

28 pages, 2988 KB  
Review
Nature-Based and Solar Façade Systems for a Net-Zero Built Environment: A Structured State-of-the-Art Review and Preliminary Comparative Assessment
by Maria Grazia Insinga, Federica Zagarella, Roberta Montagno, Antonella Mamì and Federica Fernandez
Buildings 2026, 16(9), 1739; https://doi.org/10.3390/buildings16091739 - 28 Apr 2026
Viewed by 558
Abstract
Green building façades are increasingly recognized as a key strategy for decarbonizing the built environment, addressing climate change, urbanization, and the urban heat island effect. This paper investigates two main façade approaches: nature-based solutions (NBS), such as green façades and living walls, and [...] Read more.
Green building façades are increasingly recognized as a key strategy for decarbonizing the built environment, addressing climate change, urbanization, and the urban heat island effect. This paper investigates two main façade approaches: nature-based solutions (NBS), such as green façades and living walls, and Building-Integrated Solar Energy Systems (BI-SES), including photovoltaic, solar thermal, and hybrid BIPV/T systems. The building envelope is framed as an active interface for both energy efficiency and on-site renewable energy generation. Through a structured state-of-the-art review, the study compares these systems in terms of energy performance, environmental benefits, costs, maintenance, lifecycle implications, and adaptability across climatic contexts. Results show that NBS provide consistent benefits in thermal regulation and cooling-load reduction, while solar façades are strongly influenced by orientation, geometry, and urban shading. To complement the qualitative analysis, a preliminary energy–environmental assessment is conducted for three façade configurations (conventional wall, green façade, and combined green–PV façade) across three Italian climates (Milan, Rome, and Palermo). Results indicate that vegetation reduces heat losses and CO2 emissions, with further improvements in integrated systems. Overall, NBS and solar façades emerge as complementary strategies whose integration can enhance building performance and support the transition towards net-zero carbon environments. Full article
Show Figures

Figure 1

35 pages, 21669 KB  
Article
Integrated Sentinel-2 and UAV Remote Sensing for Rare-Metal Pegmatite–Greisen Exploration: Evidence from the Central Kalba–Narym Belt, East Kazakhstan
by Marzhan Rakhymberdina, Roman Shults, Baitak Apshikur, Yerkebulan Bekishev, Yevgeniy Grokhotov, Azamat Kapasov and Damir Mukyshev
Geosciences 2026, 16(3), 130; https://doi.org/10.3390/geosciences16030130 - 21 Mar 2026
Viewed by 863
Abstract
Rare-metal pegmatite–greisen systems are commonly small, structurally controlled, and difficult to delineate using conventional mapping alone. This study proposes a multiscale remote-sensing workflow for prospecting Li–Nb–Ta–Cs mineralisation in the Kalba–Narym rare-metal belt (East Kazakhstan) by integrating Sentinel-2 multispectral imagery, UAV-derived centimeter-scale orthomosaics, structural [...] Read more.
Rare-metal pegmatite–greisen systems are commonly small, structurally controlled, and difficult to delineate using conventional mapping alone. This study proposes a multiscale remote-sensing workflow for prospecting Li–Nb–Ta–Cs mineralisation in the Kalba–Narym rare-metal belt (East Kazakhstan) by integrating Sentinel-2 multispectral imagery, UAV-derived centimeter-scale orthomosaics, structural (lineament) analysis, and field-based mineralogical–geochemical validation. Sentinel-2 responses were first calibrated using known occurrences to derive alteration proxies related to greisenisation, silicification, Na-metasomatism, and oxidation. These proxies were combined into an Integrated Hydrothermal Alteration Index (IHAI) to highlight areas where multiple alteration processes overlap. Lineament mapping from Sentinel-2 and DEM products indicates dominant NW–SE and NE–SW structural trends, zones of elevated lineament density and intersection systematically coincide with high IHAI values. UAV orthomosaics refine satellite-scale anomalies by resolving quartz-vein networks, fracture corridors, and surface-alteration textures that are not detectable at 10–20 m resolution. Mineralogical and geochemical data confirm that high-IHAI targets correspond to albitised pegmatites and greisenised rocks enriched in Li, Nb, Ta, and Cs. The results demonstrate that combining freely available Sentinel-2 data with UAV observations and targeted ground validation provides a cost-effective and transferable framework for reducing false positives and prioritising exploration targets in structurally complex granitoid terranes. Full article
Show Figures

Figure 1

22 pages, 3598 KB  
Article
Fractional Tchebichef-ResNet-SE: A Hybrid Deep Learning Framework Integrating Fractional Tchebichef Moments with Attention Mechanisms for Enhanced IoT Intrusion Detection
by Islam S. Fathi, Ahmed R. El-Saeed, Mohammed Tawfik and Gaber Hassan
Fractal Fract. 2026, 10(3), 172; https://doi.org/10.3390/fractalfract10030172 - 5 Mar 2026
Viewed by 531
Abstract
The Internet of Things (IoT) faces critical security challenges stemming from resource-constrained devices and inadequate intrusion detection capabilities. Traditional machine learning approaches struggle with high-dimensional network traffic data due to the curse of dimensionality, severe class imbalance between benign and malicious traffic, and [...] Read more.
The Internet of Things (IoT) faces critical security challenges stemming from resource-constrained devices and inadequate intrusion detection capabilities. Traditional machine learning approaches struggle with high-dimensional network traffic data due to the curse of dimensionality, severe class imbalance between benign and malicious traffic, and dependence on manual feature engineering that fails to capture complex non-linear attack patterns. Although deep neural networks offer automatic feature extraction, they suffer from two fundamental limitations: the degradation problem, where increasing network depth paradoxically raises training error rather than improving performance, and uniform channel weighting, which prevents the network from adaptively emphasizing attack-relevant features while suppressing irrelevant noise. This research proposes a novel hybrid framework integrating Fractional Tchebichef moment-based feature preprocessing with deep Residual Networks enhanced by Squeeze-and-Excitation (ResNet-SE) attention mechanisms. Fractional Tchebichef moments provide compact, noise-resistant representations by operating directly in the discrete domain, eliminating discretization errors inherent in continuous moment approaches. Network traffic features are transformed into 232 × 232 moment-based matrices capturing discriminative patterns across multiple scales. Comprehensive evaluation on Bot-IoT and Leopard Mobile IoT datasets demonstrates superior performance, achieving 99.78% accuracy and a 99.37% F1-score, substantially outperforming K-Nearest Neighbors (84.7%), Support Vector Machines (87.5%), and baseline CNNs (99.3%). Ablation studies confirm synergistic contributions, with residual connections contributing 0.18% and SE attention adding 0.14% improvements. Cross-dataset evaluation achieves 96.34% and 97.12% accuracy on UNSW-NB15 and IoT-Bot datasets without retraining, while the framework processes 127.9 samples per second across diverse attack taxonomies. Full article
(This article belongs to the Section Optimization, Big Data, and AI/ML)
Show Figures

Figure 1

23 pages, 535 KB  
Article
Current Status of Newborn Screening in Southeastern and Central Europe
by Nika Požun, Daša Perko, Violeta Anastasovska, Ivo Barić, Mihail Baša, Tadej Battelino, Iva Bilandžija, Ian Brincat, Miloš Brkušanin, Maja Djordević, Ivanka Dimova, Ana Drole Torkar, Ksenija Fumić, Sergiu Gladun, Panagiotis Girginoudis, Ildikó Szatmári, Ivana Kavečan, Jasmina Katanić, Vjosa Kotori, Nina Marić, Jelena Martić, Olja Manđarelo, Tatjana Milenković, Matej Mlinarič, Florentina Moldovanu, Michaela Nanu, Péter Monostori, Iskra Modeva, Branka Opančina, Dimitris Platis, Maja Raičević, Žiga Iztok Remec, Barbka Repič Lampret, Alexey Savov, Anastasia Skouma, Aleksandar Sovtić, Iva Stoeva, Alma Toromanović, Domen Trampuž, Natalia Usurelu, Jelena Višekruna, Marios Vogazianos, Maximillian Zeyda, Mojca Žerjav Tanšek and Urh Grošeljadd Show full author list remove Hide full author list
Int. J. Neonatal Screen. 2026, 12(1), 14; https://doi.org/10.3390/ijns12010014 - 2 Mar 2026
Cited by 1 | Viewed by 1783
Abstract
Newborn screening (NBS) is a well-established public health program that enables early detection and treatment of rare disorders in newborns, preventing severe complications or death. Despite its recognized importance, the scope and implementation of NBS programs vary across Southeastern (SE) and Central Europe. [...] Read more.
Newborn screening (NBS) is a well-established public health program that enables early detection and treatment of rare disorders in newborns, preventing severe complications or death. Despite its recognized importance, the scope and implementation of NBS programs vary across Southeastern (SE) and Central Europe. This study aimed to evaluate the current status of NBS in 16 countries of SE and Central Europe and assess progress since the previous survey in 2021. A structured questionnaire was distributed to national experts between April and December 2025, collecting data on program organization, coverage, diseases included, laboratory methods, confirmatory testing, consent practices, and future expansion plans. All countries reported universal screening for congenital hypothyroidism, except Kosovo, where a national NBS is in the process of being established. Expanded NBS using tandem mass spectrometry was available in Austria, Bulgaria, Croatia, Cyprus, Greece, Hungary, North Macedonia, Romania, and Slovenia. Spinal muscular atrophy screening became universal in Austria, Croatia, Hungary, Serbia, and Slovenia. Most countries reported plans for further expansion, with congenital adrenal hyperplasia, severe combined immunodeficiency, spinal muscular atrophy, and cystic fibrosis being the most frequently targeted conditions. Although notable infrastructural progress has been achieved, financial constraints, lack of staff, and organizational barriers remain key challenges. The study’s assessment of program effectiveness was further limited by the absence of region-wide systems for capturing end-to-end performance indicators, such as the age of the infant at treatment initiation or missed cases. Regional collaboration and adoption of best practices are therefore vital to ensure equitable access and continuous advancement of NBS programs. Full article
Show Figures

Figure 1

24 pages, 1928 KB  
Article
Valorisation of Clementine, Mandarin, and Orange Peel By-Products as Value-Added Sources of Macronutrients, Fatty Acids, and Multiple Elements
by Marija Penić, Maja Dent, Nataša Krištafor, Maja Ivanić, Željka Fiket and Antonela Ninčević Grassino
Foods 2026, 15(4), 781; https://doi.org/10.3390/foods15040781 - 21 Feb 2026
Cited by 1 | Viewed by 1075
Abstract
Clementine, mandarin, and orange peels, which are usually discarded, can serve as promising, sustainable dietary supplements with beneficial compositions, as demonstrated in this study. Citrus peels are low in ash, fat, and protein, but high in moisture, fibre, sugar, and polyunsaturated fatty acids [...] Read more.
Clementine, mandarin, and orange peels, which are usually discarded, can serve as promising, sustainable dietary supplements with beneficial compositions, as demonstrated in this study. Citrus peels are low in ash, fat, and protein, but high in moisture, fibre, sugar, and polyunsaturated fatty acids (PUFAs) (up to 60%). They contain high levels of omega-3 and omega-6 fatty acids, up to 30% each, making them a good health-promoting source, as shown by the values of nutritional indices as follows: PUFA/saturated fatty acid (SFA) (1.94 to 2.30), monounsaturated fatty acid (MUFA)/SFA (0.39 to 0.84), and PUFA/MUFA (2.37 to 5.82). Essential macro elements (K > Ca > Mg > S > P > Na) and trace elements (Fe > Zn > Mn > Cu > Cr > Mo > Co > Se) are unevenly distributed among the peels, along with non-essential elements, with Al (37 to 51 mg/kg) and Sr (17 to 30 mg/kg) predominating. Rare elements in food, such as V and W, are found up to 41 and 79 µg/kg respectively, followed by Nb > Ga > Y > Ge (5 to 11 µg/kg). Although citrus peels have a nutrient-dense composition, their monitoring must be ensured before inclusion in the common diet, particularly regarding non-essential elements, as for most of them the reference doses are not established and they could be harmful to human health. Full article
Show Figures

Graphical abstract

32 pages, 779 KB  
Article
Interface-Bound States and Majorana Zero Modes in Lateral Heterostructures of Bi2Se3 and Sb2Te3 with Proximity-Induced Superconductivity
by Yoonkang Kim
Int. J. Topol. 2026, 3(1), 2; https://doi.org/10.3390/ijt3010002 - 23 Jan 2026
Viewed by 819
Abstract
We present a comprehensive investigation into the emergence of interface-bound states, particularly Majorana zero modes (MZMs), in a lateral heterostructure composed of two three-dimensional topological insulators (TIs), Bi2Se3 and Sb2Te3, under the influence of proximity-induced superconductivity [...] Read more.
We present a comprehensive investigation into the emergence of interface-bound states, particularly Majorana zero modes (MZMs), in a lateral heterostructure composed of two three-dimensional topological insulators (TIs), Bi2Se3 and Sb2Te3, under the influence of proximity-induced superconductivity from niobium (Nb) contacts. We develop an advanced two-dimensional Dirac model for the topological surface states (TSS), incorporating spatially varying chemical potentials and s-wave superconducting pairing. Using the Bogoliubov–de Gennes (BdG) formalism, we derive analytical solutions for the bound states and compute the local density of states (LDOS) at the interface, revealing zero-energy modes characteristic of MZMs. The topological nature of these states is rigorously analyzed through winding numbers and Pfaffian invariants, and their robustness is explored under various physical perturbations, including gating effects. Our findings highlight the potential of this heterostructure as a platform for topological quantum computing, with detailed predictions for experimental signatures via tunneling spectroscopy. Full article
(This article belongs to the Special Issue Feature Papers in Topology and Its Applications)
Show Figures

Figure 1

22 pages, 9904 KB  
Article
Geochemistry of Late Permian Coals in the Laochang Mining Area from Eastern Yunnan: Emphasis on Mineral Matter in Coal
by Qingfeng Lu, Wenfeng Wang, Shenjun Qin and Bo Zhu
Appl. Sci. 2026, 16(1), 42; https://doi.org/10.3390/app16010042 - 19 Dec 2025
Viewed by 613
Abstract
The mineral matter in coal has great significance for geological evolution, and clean and fractional utilization. The Laochang mining area is one of the largest anthracite coal production bases in Southern China, and the most important coal energy base in Yunnan province, China. [...] Read more.
The mineral matter in coal has great significance for geological evolution, and clean and fractional utilization. The Laochang mining area is one of the largest anthracite coal production bases in Southern China, and the most important coal energy base in Yunnan province, China. This study investigates the composition and mode of occurrence of mineral matter in the Laochang coals to reveal the sediment provenance, sedimentary environment, and hydrothermal fluids. The predominant minerals in the Laochang coals include oxide (quartz, anatase), clay (kaolinite, illite/smectite mixed layer), sulfide (pyrite, sphalerite), phosphate (xenotime, monazite, goyazite–gorceixite), and carbonate (calcite, dolomite, sideroplesite, siderite). The minerals in the Laochang coals are dominated by quartz (2.4~54.8%) and kaolinite (3.4~39.2%), followed by illite, smectite, muscovite, calcite, pyrite, and anatase. Quartz and dolomite in SB-7+8 coal have the highest proportions, reaching 54.8% and 17.3%. The modes of occurrence of minerals reflect that the Laochang coals are affected by the epigenetic hydrothermal fluids and seawater. The chalcophile elements Hg, Pb, Se, and Cr, and lithophile elements Li, Nb, Ta, Zr, Hf, and REY are slightly enriched in XB-3 coal, which is attributed to the intrusion of seawater and the supply of terrestrial detrital materials, respectively. REY is dominated by LREY, followed by MREY, and a lower level of HREY in the Laochang coals, which have a high fractionation degree. The REY enrichment H-type is influenced by the hydrothermal fluids. Based on the relationship between Al2O3 and TiO2, Al2O3/TiO2 and Nb/Yb, and the negative anomaly Eu, the detrital material in the erosion source area of the Laochang coal is derived from the Emeishan Large Igneous Province basalt and felsic–intermediate rocks. Full article
(This article belongs to the Special Issue Research on Mineralogical and Geochemical Characterization)
Show Figures

Figure 1

28 pages, 18316 KB  
Article
Chemistry of Zircon and Its Implication on the Petrogenesis of Cretaceous Volcanic Rocks from the Southeastern Coast of Zhejiang Province, South China
by Zhijie Zeng, Zengcai Tang, Uzair Siddique, Yifan Wang, Jian Liu, Bingzhen Fu and Zilong Li
Minerals 2025, 15(11), 1147; https://doi.org/10.3390/min15111147 - 31 Oct 2025
Viewed by 1109
Abstract
The Cretaceous marks the peak of magmatic activity in southeastern (SE) China, which is attributed to the subduction of the paleo-Pacific plate beneath the South China Block. This region constitutes a significant igneous belt along the active continental margin of the western Pacific. [...] Read more.
The Cretaceous marks the peak of magmatic activity in southeastern (SE) China, which is attributed to the subduction of the paleo-Pacific plate beneath the South China Block. This region constitutes a significant igneous belt along the active continental margin of the western Pacific. Despite extensive research, the origin and evolution of Cretaceous felsic volcanic rocks are still debated. This study investigates the characteristics of zircon U-Pb-Hf isotopes and trace elements, and whole-rock geochemistry of Cretaceous volcanic rocks from the Wenzhou–Taizhou region in SE Zhejiang, and discusses their spatio-temporal patterns and petrogenesis. The results indicate that rhyolitic volcanic rocks formed during the period ca. 114 Ma and 95 Ma, representing two distinct magmatic episodes spanning the transition from the late Early to early Late Cretaceous. The late Early Cretaceous and early Late Cretaceous volcanic rocks are of a hybrid crust–mantle origin, as evidenced by their distinct Nb/Ta ratios, zircon εHf(t) values, and variable trace element enrichments (Ti, Hf, U, Nb, and Yb). These compositional signatures suggest partial melting of late Paleoproterozoic to early Mesoproterozoic basement materials, with increasing mantle contributions over time. Both volcanic phases exhibit elevated Nb/Yb, Th/Nb, and U/Yb ratios, indicating a subduction-modified source akin to arc magmas. Together with calculated initial melt temperatures (<800 °C for Early Cretaceous, >800 °C for Late Cretaceous) and whole-rock rare-earth elements (REEs) distribution patterns (U-shaped with δEu = 0.37–0.65, seagull-shaped with δEu = 0.19–0.62, respectively), it is suggested that both phases of the volcanic magmas were generated through water-assisted (hydrous) melting, whereas the later phase formed at relatively higher temperatures and with a diminished water contribution via dehydration melting under extensional conditions. The generation of voluminous high-silica magmas in the SE China coastal region is probably linked to the rollback and retreat of the paleo-Pacific plate. Full article
(This article belongs to the Section Mineral Geochemistry and Geochronology)
Show Figures

Figure 1

24 pages, 70177 KB  
Article
Geology, Structure, Geochemistry, and Origin of Iron Oxide Deposits in Dehbid, Southwest Iran
by Abdorrahman Rajabi, Reza Nozaem, Sara Momenipour, Shojaedin Niroomand, Shahrokh Rajabpour, Somaye Rezaei, Pura Alfonso, Carles Canet, Ahmad Kazemi Mehrnia, Pouria Mahmoodi, Amir Mahdavi, Mansoor Kazemirad, Omid Laghari Firouzjaei and Mohammad Amini
Minerals 2025, 15(6), 590; https://doi.org/10.3390/min15060590 - 30 May 2025
Cited by 1 | Viewed by 4083
Abstract
The Dehbid region, located in the southern part of the Sanandaj–Sirjan Zone (SSZ), is a significant iron oxide mining district with over 20 iron oxide deposits (IODs) and reserves of up to 50 million tons of iron oxide ores. The region features a [...] Read more.
The Dehbid region, located in the southern part of the Sanandaj–Sirjan Zone (SSZ), is a significant iron oxide mining district with over 20 iron oxide deposits (IODs) and reserves of up to 50 million tons of iron oxide ores. The region features a NW–SE oriented ductile shear zone, parallel to the Zagros thrust zone, experienced significant deformation. Detailed structural studies indicate that the iron mineralization is primarily stratiform to stratabound and hosted in late Triassic to early Jurassic silicified dolomites and schists. These ore deposits consist of lenticular iron oxide orebodies and exhibit various structures and textures, including banded, laminated, folded, disseminated, and massive forms of magnetite and hematite. The Fe2O3 content in the mineralized layers varies from 30 to 91 wt%, whereas MnO has an average of 3.9 wt%. The trace elements are generally low, except for elevated concentrations of Cu (up to 4350 ppm) and Zn (up to 3270 ppm). Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA-ICP-MS) analysis of magnetite reveals high concentrations of Mg, Al, Si, Mn, Ti, Cu, and Zn, with significant depletion of elements such as Ga, Ge, As, and Nb. This study refutes the hypothesis of vein-like or hydrothermal genesis, providing evidence for a sedimentary origin based on the trace element geochemistry of magnetite and LA-ICP-MS geochemical data. The Dehbid banded iron ores (BIOs) are thought to have formed under geodynamic conditions similar to those of BIOs in back-arc tectonic settings. The combination of anoxic conditions, submarine hydrothermal iron fluxes, and redox fluctuations is essential for the formation of these deposits, suggesting that similar iron–manganese deposits can form during the Phanerozoic under specific geodynamic and oceanographic conditions, particularly in tectonically active back-arc environments. Full article
(This article belongs to the Special Issue Mineralogy and Geochemistry of Polymetallic Ore Deposits)
Show Figures

Figure 1

16 pages, 2310 KB  
Article
Prediction and Screening of Lead-Free Double Perovskite Photovoltaic Materials Based on Machine Learning
by Juan Wang, Yizhe Wang, Xiaoqin Liu and Xinzhong Wang
Molecules 2025, 30(11), 2378; https://doi.org/10.3390/molecules30112378 - 29 May 2025
Cited by 7 | Viewed by 1962
Abstract
The search for stable, lead-free perovskite materials is critical for developing efficient and environmentally friendly energy solutions. In this study, machine learning methods were applied to predict the bandgap and formation energy of double perovskites, aiming to identify promising photovoltaic candidates. A dataset [...] Read more.
The search for stable, lead-free perovskite materials is critical for developing efficient and environmentally friendly energy solutions. In this study, machine learning methods were applied to predict the bandgap and formation energy of double perovskites, aiming to identify promising photovoltaic candidates. A dataset of 1053 double perovskites was extracted from the Materials Project database, with 50 feature descriptors generated. Feature selection was carried out using Pearson correlation and mRMR methods, and 23 key features for bandgap prediction and 18 key features for formation energy prediction were determined. Four algorithms, including gradient-boosting regression (GBR), random forest regression (RFR), LightGBM, and XGBoost, were evaluated, with XGBoost demonstrating the best performance (R2 = 0.934 for bandgap, R2 = 0.959 for formation energy; MAE = 0.211 eV and 0.013 eV/atom). The SHAP (Shapley Additive Explanations) analysis revealed that the X-site electron affinity positively influences the bandgap, while the B″-site first and third ionization energies exhibit strong negative effects. Formation energy is primarily governed by the X-site first ionization energy and the electronegativities of the B′ and B″ sites. To identify optimal photovoltaic materials, 4573 charge-neutral double perovskites were generated via elemental substitution, with 2054 structurally stable candidates selected using tolerance and octahedral factors. The XGBoost model predicted bandgaps, yielding 99 lead-free double perovskites with ideal bandgaps (1.3~1.4 eV). Among them, four candidates are known compounds according to the Materials Project database, namely Ca2NbFeO6, Ca2FeTaO6, La2CrFeO6, and Cs2YAgBr6, while the remaining 95 candidate perovskites are unknown compounds. Notably, X-site elements (Se, S, O, C) and B″-site elements (Pd, Ir, Fe, Ta, Pt, Cu) favor narrow bandgap formation. These findings provide valuable guidance for designing high-performance, non-toxic photovoltaic materials. Full article
Show Figures

Graphical abstract

15 pages, 2856 KB  
Article
Insights into Pd-Nb@In2Se3 Electrocatalyst for High-Performance and Selective CO2 Reduction Reaction from DFT
by Lin Ju, Xiao Tang, Yixin Zhang, Mengya Chen, Shuli Liu and Chen Long
Inorganics 2025, 13(5), 146; https://doi.org/10.3390/inorganics13050146 - 5 May 2025
Cited by 2 | Viewed by 1830
Abstract
The electrochemical CO2 reduction reaction (eCO2RR), driven by renewable energy, represents a promising strategy for mitigating atmospheric CO2 levels while generating valuable fuels and chemicals. Its practical implementation hinges on the development of highly efficient electrocatalysts. In this study, [...] Read more.
The electrochemical CO2 reduction reaction (eCO2RR), driven by renewable energy, represents a promising strategy for mitigating atmospheric CO2 levels while generating valuable fuels and chemicals. Its practical implementation hinges on the development of highly efficient electrocatalysts. In this study, a novel dual-metal atomic catalyst (DAC), composed of niobium and palladium single atoms anchored on a ferroelectric α-In2Se3 monolayer (Nb-Pd@In2Se3), is proposed based on density functional theory (DFT) calculations. The investigation encompassed analyses of structural and electronic characteristics, CO2 adsorption configurations, transition-state energetics, and Gibbs free energy changes during the eCO2RR process, elucidating a synergistic catalytic mechanism. The Nb-Pd@In2Se3 DAC system demonstrates enhanced CO2 activation compared to single-atom counterparts, which is attributed to the complementary roles of Nb and Pd sites. Specifically, Nb atoms primarily drive carbon reduction, while neighboring Pd atoms facilitate oxygen species removal through proton-coupled electron transfer. This dual-site interaction lowers the overall reaction barrier, promoting efficient CO2 conversion. Notably, the polarization switching of the In2Se3 substrate dynamically modulates energy barriers and reaction pathways, thereby influencing product selectivity. Our work provides theoretical guidance for designing ferroelectric-supported DACs for the eCO2RR. Full article
Show Figures

Graphical abstract

17 pages, 1411 KB  
Article
Mineral Composition of Chelidonium majus L. and Soils in Urban Areas
by Oimahmad Rahmonov, Dorota Środek, Sławomir Pytel, Teobald Kupka and Natalina Makieieva
Appl. Sci. 2025, 15(9), 4718; https://doi.org/10.3390/app15094718 - 24 Apr 2025
Cited by 2 | Viewed by 2303
Abstract
Chelidonium majus L. is a species with a wide medicinal use, commonly found in anthropogenically degraded habitats, forest edges, and urban parks. This study aimed to determine the chemical composition of the leaves, stems, and roots of Ch. majus and the soil in [...] Read more.
Chelidonium majus L. is a species with a wide medicinal use, commonly found in anthropogenically degraded habitats, forest edges, and urban parks. This study aimed to determine the chemical composition of the leaves, stems, and roots of Ch. majus and the soil in its rhizosphere in terms of the content of the main elements (Fe, Ca, P, Mg, Al, Na, K, S), trace elements and rare earth minerals (Ti, Mo, Ag, U, Au, Th, Sb, Bi, V, La, B, W, Sc, Tl, Se, Te, Ga, Cs, Ge, Hf, Nb, Rb, Sn, Ta, Zr, Y, Ce, In, Be, and Li), and their comparison in the parts analyzed. The study was conducted in five urban parks in southern Poland in a historically industrialized area. The results showed that Ca has the highest content among the macroelements. Its leaf content ranges from 24,700 to 40,700 mg·kg−1, while in soil, it ranges from 6500 to 15,000 mg·kg−1. In leaves, low values of Al (100–500 mg·kg−1) and Na (100 mg·kg−1) were found in comparison to the other elements tested, while high values of Al (5100–9800 mg·kg−1) were found in soils. Among the macroelements in the Ch. majus stems, K showed the highest concentration (>100,000 mg·kg−1), while the Ca content was 3–4 times lower in the stems than in the leaves. Rhizomes of Ch. majus accumulate the most K and Ca, in the range of 22,800–29,900 mg·kg−1 and 5400–8900 mg·kg−1, respectively. Fe and Al in all locations have higher values in the soil than in the tissues. In turn, the content of Ca, P, Mg, K, and S is higher in plants than in the soil. Determining the elemental content of medicinal plants is important information, as the plant draws these elements from the soil, and, at higher levels of toxicity, it may indicate that the plant should not be taken from this habitat for medicinal purposes. Full article
(This article belongs to the Section Environmental Sciences)
Show Figures

Figure 1

13 pages, 2710 KB  
Article
High-Performance NiO/PANI/ZnNb2O6 Composites for EMI Shielding: Structural Insights and Microwave Shielding Effectiveness in the Sub-8 GHz Range
by Mehriban Emek, Ethem İlhan Şahin and Jamal-Eldin F. M. Ibrahim
Appl. Sci. 2025, 15(7), 3689; https://doi.org/10.3390/app15073689 - 27 Mar 2025
Cited by 6 | Viewed by 1347
Abstract
The increasing demand for high-frequency applications and the widespread use of electromagnetic (EM) waves in communication systems necessitate the development of effective electromagnetic interference (EMI) shielding materials. This study investigates the structural and shielding effectiveness properties of novel polyaniline (PANI)-based NiO/ZnNb2O [...] Read more.
The increasing demand for high-frequency applications and the widespread use of electromagnetic (EM) waves in communication systems necessitate the development of effective electromagnetic interference (EMI) shielding materials. This study investigates the structural and shielding effectiveness properties of novel polyaniline (PANI)-based NiO/ZnNb2O6 composites for sub-8 GHz applications. NiO and ZnNb2O6 were synthesized via conventional solid-state reactions and combined with PANI to form composites with varying compositions. X-ray diffraction (XRD) confirmed the successful formation of single-phase NiO and ZnNb2O6, while scanning electron microscopy (SEM) revealed well-defined microstructures, contributing to enhanced shielding efficiency. Shielding effectiveness (SE) measurements were performed across the 0–8 GHz frequency range using a vector network analyzer. Among the compositions tested, the epoxy-based NiO-ZnNb2O6 (75–25% by weight) with a 1:1 PANI ratio exhibited the highest SE value of −41.16 dB (decibels) at 6.24 GHz, demonstrating superior attenuation of EM waves. The observed shielding efficiency is attributed to multiple reflection effects, dipole interactions, and the conductive network formed by PANI. These findings highlight the potential of NiO/PANI/ZnNb2O6 composites as cost-effective, high-performance EMI shielding materials for next-generation microwave communication and electronic applications. Further optimization and hybridization approaches are recommended to enhance performance for broader frequency bands. Full article
Show Figures

Figure 1

10 pages, 5938 KB  
Article
Improvement of Electrical Transport Performance of BiSbTeSe2 by Elemental Doping
by Peng Zhu, Xin Zhang, Liu Yang, Yuqi Zhang, Deng Hu, Fuhong Chen, Haoyu Qi and Zhiwei Wang
Materials 2025, 18(5), 1110; https://doi.org/10.3390/ma18051110 - 28 Feb 2025
Cited by 3 | Viewed by 1282
Abstract
A topological insulator with large bulk-insulating behavior and high electron mobility of the surface state is needed urgently, not only because it would be a good platform for studying topological surface states but also because it is a prerequisite for potential future applications. [...] Read more.
A topological insulator with large bulk-insulating behavior and high electron mobility of the surface state is needed urgently, not only because it would be a good platform for studying topological surface states but also because it is a prerequisite for potential future applications. In this work, we demonstrated that tin (Sn) or indium (In) dopants could be introduced into a BiSbTeSe2 single crystal. The impacts of the dopants on the bulk-insulating property and electron mobility of the surface state were systematically investigated by electrical transport measurements. The doped single crystals had the same crystal structure as the pristine BiSbTeSe2, no impure phase was observed, and all elements were distributed homogeneously. The electrical transport measurements illustrated that slight Sn doping could improve the performance of BiSbTeSe2 a lot, as the longitudinal resistivity (ρxx), bulk carrier density (nb), and electron mobility of the surface state (μs) reached about 11 Ωcm, 7.40 × 1014 cm−3, and 6930 cm2/(Vs), respectively. By comparison, indium doping could also improve the performance of BiSbTeSe2 with ρxx, nb, and μs up to about 13 Ωcm, 1.29 × 1015 cm−3, and 4500 cm2/(Vs), respectively. Our findings suggest that Sn- or indium-doped BiSbTeSe2 crystals should be good platforms for studying novel topological properties, as well as promising candidates for low-dissipation electron transport, spin electronics, and quantum computing. Full article
Show Figures

Graphical abstract

Back to TopTop