Search Results (592)

Borophene, a two-dimensional (2D) allotrope of boron, has emerged as a highly promising material owing to its exceptional mechanical strength, electronic conductivity, and diverse structural phases. Unlike graphene and other 2D materials, borophene exhibits inherent anisotropy, flexibility, and metallicity, offering unique opportunities for advanced nanotechnological applications. This review presents a comprehensive summary of recent progress in borophene synthesis methods, highlighting both bottom–up strategies such as chemical vapor deposition (CVD) and molecular beam epitaxy (MBE), and top–down approaches, including liquid-phase exfoliation and sonochemical techniques. A key challenge discussed is the stabilization of borophene’s polymorphs, as bulk boron’s non-layered structure complicates exfoliation. The influence of substrates and doping strategies on structural stability and phase control is also explored. Moreover, the intrinsic physicochemical properties of borophene, including its high flexibility, oxidation resistance, and anisotropic charge transport, were examined in relation to their implications for electronic, catalytic, and sensing devices. Particular attention was given to borophene’s performance in hydrogen storage and hydrogen evolution reactions (HERs), where functionalization with alkali and transition metals significantly enhances H₂ adsorption energy and storage capacity. Studies demonstrate that certain borophene–metal composites, such as Ti- or Li-decorated borophene, can achieve hydrogen storage capacities exceeding 10 wt.%, surpassing the U.S. Department of Energy targets for hydrogen storage materials. Despite these promising characteristics, large-scale synthesis, long-term stability, and integration into practical systems remain open challenges. This review identifies current research gaps and proposes future directions to facilitate the development of borophene-based energy solutions. The findings support borophene’s strong potential as a next-generation material for clean energy applications, particularly in hydrogen production and storage systems. Full article

The persistence of pharmaceutical pollutants such as ciprofloxacin (CIP) in aquatic environments represents a critical environmental threat due to their potential to induce antimicrobial resistance. Photocatalysis using TiO₂-based materials offers a promising solution for their mineralization; however, the limited visible-light response of TiO₂ and charge carrier recombination restricts its overall efficiency. In this study, Nb-doped TiO₂ nanoparticles were synthesized via the sol–gel method, incorporating Nb⁵⁺, ions into the TiO₂ lattice to modulate the structural and electronic properties of TiO₂ to enhance its photocatalytic performance for CIP degradation under UV and visible irradiation. Comprehensive structural, morphological, and optical analyses revealed that Nb incorporation stabilizes the anatase phase, reduces particle size (from 21.42 nm to 10.29 nm), and induces a slight band gap widening (from 2.85 to 2.87 eV) due to the Burstein–Moss effect. Despite this blue shift, Nb-TiO₂ exhibited significantly improved photocatalytic activity under visible light, achieving 86% CIP degradation with a reaction rate 16 times higher than that of undoped TiO₂. This enhancement was attributed to improved charge separation and higher hydroxyl radical (^•OH) generation, driven by excess conduction band electrons introduced by Nb doping. Density Functional Theory (DFT) calculations further elucidated the electronic structure modifications responsible for this behavior, offering molecular-level insights into Nb dopant-induced property tuning. These findings demonstrate how targeted doping strategies can engineer multifunctional nanomaterials with superior photocatalytic efficiencies, especially under visible light, highlighting the synergy between experimental design and theoretical modeling for environmental applications. Full article

Electroactive biomaterials are a key emerging technology for the treatment of neural damage. Conducting polymer-coated carbon microfibers are particularly useful for this application because they provide directional support for cell growth and tissue repair and simultaneously allow for ultrasensitive recording and stimulation of neural activity. Here, we report in vitro experiments investigating the biology of Schwann cells (SCs), a major player in peripheral nerve regeneration, on electroconducting microfibers. The optimal molecular composition of the cell substrate and cell culture medium was studied for SCs dissociated from rat and pig peripheral nerves. The substrate molecules were then attached to carbon microfibers coated with poly (3,4-ethylenedioxythiophene) doped with poly [(4-styrenesulfonic acid)-co-(maleic acid)] (PCMFs), which served as an electroactive scaffold for culturing nerve explants. Biphasic electrical stimulation (ES) was applied through the microfibers, and its effects on cell proliferation and migration were assessed in different cell culture media. Rodent and porcine SCs avidly migrated on PCMFs functionalized with a complex of poly-L-lysine, heparin, basic fibroblast growth factor, and fibronectin. Serum and forskolin/heregulin increased, by two-fold and four-fold, the number of SCs on PCMFs, respectively, and ES further doubled cell numbers without favoring fibroblast proliferation. ES additionally increased SC migration. These results provide a baseline for using biofunctionalized PCMFs in peripheral nerve repair. Full article

The presence of acetaminophen (ACTP) in aquatic environments has become a significant concern due to its environmental persistence and the potential formation of toxic transformation products. This study systematically compares the performance of three electrochemical advanced oxidation processes (EAOPs), electro-oxidation (EO), electro-Fenton (EF), and solar photo-electro-Fenton (SPEF), for the degradation and mineralization of ACTP in aqueous media using boron-doped diamond (BDD) electrodes. Reactions were conducted under varying operational parameters, including current densities (15–60 mA cm⁻²), initial ACTP concentrations (10–30 mg L⁻¹), and Fe²⁺ dosages. In the SPEF system, natural sunlight was utilized as the source of UV-A irradiation (30–35 W m⁻²). Among the evaluated processes, SPEF exhibited the highest degradation efficiency, achieving up to 97% ACTP removal and 78% chemical oxygen demand (COD) reduction within 90 min. High-performance liquid chromatography (HPLC) analysis identified phenol and catechol as major intermediates, suggesting a degradation pathway involving hydroxylation, aromatic ring cleavage, and subsequent oxidation into low-molecular-weight carboxylic acids. Kinetic modeling revealed pseudo-first-order behavior, with a maximum rate constant of 0.0865 min⁻¹ under optimized conditions determined via Box–Behnken experimental design. Additionally, SPEF demonstrated enhanced energy efficiency (~0.052 kWh gCOD⁻¹) and improved oxidant regeneration under solar radiation, highlighting its potential as an environmentally friendly and cost-effective alternative for pharmaceutical wastewater treatment. These results support the implementation of SPEF as a sustainable strategy for mitigating the environmental impact of emerging contaminants, especially in regions with high solar availability and limited technological resources. Full article

We present a highly sensitive and selective gas sensor based on an advanced silicon-on-insulator tunnel field-effect transistor (SOI-TFET) architecture, enhanced through the integration of customized conducting polymers. In this design, traditional metal gates are replaced with distinct functional polymers—PPP-TOS/AcCN, PP-TOS/AcCN, PP-FE(CN)₆³⁻/H₂O, PPP-TCNQ-TOS/AcCN, and PPP-ClO₄/AcCN—which enable precise molecular recognition and discrimination of various target gases. To further enhance sensitivity, the device employs an oppositely doped source region, significantly improving gate control and promoting stronger band-to-band tunneling. This structural modification amplifies sensing signals and improves noise immunity, allowing reliable detection at trace concentrations. Additionally, optimization of the subthreshold swing contributes to faster switching and response times. Thermal stability is addressed by embedding a P-type buffer layer within the buried oxide, which increases thermal conductivity and reduces lattice temperature, further stabilizing device performance. Experimental results demonstrate that the proposed sensor outperforms conventional SOI-TFET designs, exhibiting superior sensitivity and selectivity toward analytes such as methanol, chloroform, isopropanol, and hexane. Beyond gas sensing, the unique polymer-functionalized gate design enables integration of microbial biosensing capabilities, making the platform highly versatile for biochemical detection. This work offers a promising pathway toward ultra-sensitive, low-power sensing technologies for environmental monitoring, industrial safety, and medical diagnostics. Full article

Carboxymethyl cellulose (CMC) films, derived from sugarcane bagasse agricultural waste (SCB) incorporated with Betalains-nitrogen-doped carbon dots (Betalains-N–CQDs), derived from beet root waste (BR), offer a sustainable, smart and naked-eye sensor for strawberry packaging due to their excellent fluorescent and shape memory properties. These CMC-Betalains-N–CQDs aim to enhance strawberry preservation and safety by enabling visual detection of common food contaminants such as bacteria, fungi and Pb(II). Crucially, the CMC-Betalains-N–CQD film also exhibits excellent shape memory properties, capable of fixing various shapes under alkaline conditions and recovering its original form in acidic environments, thereby offering enhanced physical protection for delicate produce like strawberries. Optical studies reveal the Betalains-N–CQDs’ pH-responsive fluorescence, with distinct emission patterns observed across various pH levels, highlighting their potential for sensing applications. Scanning Electron Microscopy (SEM) confirms the successful incorporation of Betalains-N–CQDs into the CMC matrix, revealing larger pores in the composite film that facilitate better interaction with analytes such as bacteria. Crucially, the CMC-Betalains-N–CQD film demonstrates significant antibacterial activity against common foodborne pathogens like Escherichia coli, Staphylococcus aureus, and Candida albicans, as evidenced by inhibition zones and supported by molecular docking simulations showing strong binding interactions with bacterial proteins. Furthermore, the film functions as a fluorescent sensor, exhibiting distinct color changes upon contact with different microorganisms and Pb(II) heavy metals, enabling rapid, naked-eye detection. The film also acts as a pH sensor, displaying color shifts (brown in alkaline, yellow in acidic) due to the betalains, useful for monitoring food spoilage. This research presents a promising, sustainable, and multifunctional intelligent packaging solution for enhanced food safety and extended shelf life. Full article

Small interfering RNAs (siRNAs) are particularly attractive among the frontier drugs due to their high specificity of action, activity on disease-inducing genes, and small molecular weight, thus being one of the most studied agents for gene therapy. However, siRNAs are prone to fast enzymatic degradation in the bloodstream, as well as other limitations that challenge their clinical translation. Nanoparticle (NP) delivery of siRNA has been proposed as a potential solution, overcoming their intrinsic limitations. In this regard, the siRNA delivery by magnetic nanoparticles is of particular interest because, being susceptible to external magnetic fields, it may be guided remotely, maximizing transfection efficiency and minimizing side effects. In addition, magnetic NPs would also allow a theranostic combination of drug delivery, magnetic resonance imaging, and hyperthermia. In this work we have studied the uptake of a model therapeutic siRNA by iron-doped hydroxyapatite nanoparticles (FeHA NPs), which are known to have excellent biocompatibility and magnetic susceptibility. We discovered that FeHA NPs stabilized by citrate (Cit-FeHA NPs) uptake siRNA by adsorption quickly and with high efficiency (ca. 90%) without altering nanoparticles physicochemical properties or colloidal stability. SiRNA-loaded Cit-FeHA NPs are able to slowly release their payload, with a sustained release of 45 days without siRNA degradation. Our work is therefore the preliminary validation of the suitability of FeHA NPs for magnetically guided delivery of therapeutic siRNAs. Full article

Silicone oil-based magnetic liquids containing carbon nanotubes (CNTs) were prepared using an in situ chemical coprecipitation method. The surface modification of Fe₃O₄/CNT composite particles was carried out by using three silane coupling agents: γ-aminopropyltriethoxysilane (550), γ-methacryloxypropyltrimethoxysilane (570), and phenyltrimethoxysilane (7030). Infrared Spectroscopy (IR), Transmission Electron Microscopy (TEM), and X-ray Diffraction (XRD) were used to confirm the successful doping of CNTs and the effective coating of the coupling agents. The rheological behavior of the magnetic liquids was systematically studied using an Anton Paar Rheometer. The results show that viscosity decreases exponentially with increasing temperature (fitting the Arrhenius equation), increases and tends to saturate with rising magnetic field intensity, and exhibits shear-thinning characteristics with increasing shear rate. Among the samples, Fe₃O₄@7030 has the best visco-thermal performance due to the benzene ring structure, which reduces the symmetry of the molecular chains. In contrast, Fe₃O₄@570 shows the most significant magneto-viscous effect (viscosity variation of 161.4%) as a result of the long-chain structure enhancing the steric hindrance of the magnetic dipoles. Full article

HgCdSe has recently been proposed as a potential alternative material to HgCdTe for fabricating high-performance infrared detectors. This work presents a study on the growth of high-crystalline-quality HgCdSe materials on GaSb (211)B substrates via molecular beam epitaxy and demonstration of the first prototype HgCdSe-based mid-wave infrared detectors. By optimizing the MBE growth parameters, and especially the thermal cleaning process of the GaSb substrate surface prior to epitaxial growth, high-quality HgCdSe material was achieved with a record XRD full width at half maximum of ~65 arcsec. At a temperature of 77 K, the mid-wave infrared HgCdSe n-type material demonstrated a minority carrier lifetime of ~1.19 µs, background electron concentration of ~2.2 × 10¹⁷ cm⁻³, and electron mobility of ~1.6 × 10⁴ cm²/Vs. The fabricated mid-wave infrared HgCdSe photoconductor presented a cut-off wavelength of 4.2 µm, a peak responsivity of ~40 V/W, and a peak detectivity of ~1.2 × 10⁹ cmHz^1/2/W at 77 K. Due to the relatively high background electron concentration, the detector performance is lower than that of state-of-the-art low-doped HgCdTe counterparts. However, these preliminary results indicate the great potential of HgCdSe materials for achieving next-generation IR detectors on large-area substrates with features of lower cost and larger array format size. Full article

The development of high-performance solid electrolytes is critical to advancing solid-state lithium-ion batteries (SSBs), with lithium lanthanum zirconium oxide (LLZO) emerging as a leading candidate due to its chemical stability and wide electrochemical window. In this study, we systematically investigated the effects of cation dopants, including aluminum (Al³⁺), tantalum (Ta⁵⁺), gallium (Ga³⁺), and rubidium (Rb⁺), on the structural, electronic, and ionic transport properties of LLZO using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. It appeared that, among all simulated results, Al-LLZO exhibits the highest ionic conductivity of 1.439 × 10⁻² S/cm with reduced activation energy of 0.138 eV, driven by enhanced lithium vacancy concentrations and preserved cubic-phase stability. Ta-LLZO follows, with a conductivity of 7.12 × 10⁻³ S/cm, while Ga-LLZO and Rb-LLZO provide moderate conductivity of 3.73 × 10⁻³ S/cm and 3.32 × 10⁻³ S/cm, respectively. Charge density analysis reveals that Al and Ta dopants facilitate smoother lithium-ion migration by minimizing electrostatic barriers. Furthermore, Al-LLZO demonstrates low electronic conductivity (1.72 × 10⁻⁸ S/cm) and favorable binding energy, mitigating dendrite formation risks. Comparative evaluations of radial distribution functions (RDFs) and XRD patterns confirm the structural integrity of doped systems. Overall, Al emerges as the most effective and economically viable dopant, optimizing LLZO for scalable, durable, and high-conductivity solid-state batteries. Full article

Barium titanate (BaTiO₃) has long been recognized as a promising photocatalyst for solar-driven water splitting due to its unique ferroelectric, piezoelectric, and electronic properties. This review provides a comprehensive analysis of atomistic simulation studies of BaTiO₃, highlighting the role of density functional theory (DFT), ab initio molecular dynamics (MD), and classical all-atom MD in exploring its photocatalytic behavior, in line with various experimental findings. DFT studies have offered valuable insights into the electronic structure, density of state, optical properties, bandgap engineering, and other features of BaTiO₃, while MD simulations have enabled dynamic understanding of water-splitting mechanisms at finite temperatures. Experimental studies demonstrate photocatalytic water decomposition and certain modifications, often accompanied by schematic diagrams illustrating the principles. This review discusses the impact of doping, surface modifications, and defect engineering on enhancing charge separation and reaction kinetics. Key findings from recent computational works are summarized, offering a deeper understanding of BaTiO₃’s photocatalytic activity. This study underscores the significance of advanced multiscale simulation techniques for optimizing BaTiO₃ for solar water splitting and provides perspectives on future research in developing high-performance photocatalytic materials. Full article

Although concentrated solar power (CSP) coupled with calcium looping (CaL) offers a promising avenue for efficient thermal chemical energy storage, calcium-based sorbents suffer from accelerated structural degradation and decreased CO₂ capture capacity during multiple cycles. This study used Density Functional Theory (DFT) calculations to investigate the mechanism by which Mg and Ni doping improves the adsorption/desorption performance of CaO. The DFT results indicate that Mg and Ni doping can effectively reduce the formation energy of oxygen vacancies on the CaO surface. Mg–Ni co-doping exhibits a significant synergistic effect, with the formation energy of oxygen vacancies reduced to 5.072 eV. Meanwhile, the O²⁻ diffusion energy barrier in the co-doped system was reduced to 2.692 eV, significantly improving the ion transport efficiency. In terms of CO₂ adsorption, Mg and Ni co-doping enhances the interaction between surface O atoms and CO₂, increasing the adsorption energy to −1.703 eV and forming a more stable CO₃²⁻ structure. For the desorption process, Mg and Ni co-doping restructured the CaCO₃ surface structure, reducing the CO₂ desorption energy barrier to 3.922 eV and significantly promoting carbonate decomposition. This work reveals, at the molecular level, how Mg and Ni doping optimizes adsorption–desorption in calcium-based materials, providing theoretical guidance for designing high-performance sorbents. Full article

In this study, we synthesized novel donor–π–acceptor (D–π–A) functional dyes bearing a carbonyl-bridged bithiophene as a π-conjugated spacer and evaluated the absorption and fluorescence properties as well as the photostability. The developed dyes 1-CO–3-CO possess an N,N-diphenylaminophenyl electron donor unit and an electron acceptor unit such as a formyl group (1-CO), an (N,N-diethylthiobarbituryl)methylene moiety (2-CO), or a (3-dicyanomethylidene-1-indanon-2-yl)methylene moiety (3-CO). The absorption spectra of 1-CO–3-CO in dichloromethane at room temperature showed absorption maxima at 569 nm, 631 nm, and 667 nm, respectively, and the stronger acceptors in 2-CO and 3-CO led to enhancement of the ICT character. In addition, 2-CO and 3-CO had a second absorption band in the visible region, showing panchromatic absorption properties. Electrochemical analyses of the developed dyes revealed that the carbonyl bridging group in the π-spacer contributes to stabilization of the frontier orbitals such as the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO, respectively), in comparison with the referential dyes bearing a dibutylmethylene-bridged bithiophene spacer, 1-CBu₂–3-CBu₂. The HOMO/LUMO stabilization brought about high photostability in the doped poly(methyl methacrylate) film. Full article

As a key insulating material in power equipment, epoxy resins (EP) are often limited in practical applications due to space charge accumulation and mechanical degradation. This study systematically investigates the effects of SiO₂ nanoparticle doping on the electrical and mechanical properties of SiO₂/EP composites through molecular dynamics simulations and first-principles calculations. The results demonstrate that SiO₂ doping enhances the mechanical properties of EP, with notable improvements in Young’s modulus, bulk modulus, and shear modulus, while maintaining excellent thermal stability across different temperatures. Further investigations reveal that SiO₂ doping effectively modulates the interfacial charge behavior between EP and metals (Cu/Fe) by introducing shallow defect states and reconstructing interfacial dipoles. Density of states analysis indicates the formation of localized defect states at the interface in doped systems, which dominate the defect-assisted hopping mechanism for charge transport and suppress space charge accumulation. Potential distribution calculations show that doping reduces the average potential of EP (1 eV for Cu layer and 1.09 eV for Fe layer) while simultaneously influencing the potential distribution near the polymer–metal interface, thereby optimizing the interfacial charge injection barrier. Specifically, the hole barrier at the maximum valence band (VBM) after doping significantly increased, rising from the initial values of 0.448 eV (Cu interface) and 0.349 eV (Fe interface) to 104.02% and 209.46%, respectively. These findings provide a theoretical foundation for designing high-performance epoxy-based composites with both enhanced mechanical properties and controllable interfacial charge behavior. Full article

Tungsten-doped vanadium dioxide (W-VO₂) shows semiconductor-to-metal phase transition properties at room temperature, which is an ideal thermo-chromic smart window material. However, low visual transmittance and solar modulation limit its application in building energy saving. In this paper, a W-VO_2−x@AA core-shell nanoparticle is proposed to improve the thermo-chromic performance of W-VO₂. Oxygen vacancies were used to promote the connection of W-VO_2−x nanoparticles with L-ascorbic acid (AA) molecules. Oxygen vacancies were tuned in W-VO₂ nanoparticles by thermal annealing temperatures in vacuum, and W-VO_2−x@AA nanoparticles were synthesized by the hydrothermal method. A smart window was formed by dispersing W-VO_2−x@AA core-shell nanoparticles into PVP evenly and spin-coating them on the surface of glass. The visual transmittance of this smart window reaches up to 67%, and the solar modulation reaches up to 12.1%. This enhanced thermo-chromic performance is related to the electron density enhanced by the AA surface molecular coordination effect through W dopant and oxygen vacancies. This work provides a new strategy to enhance the thermo-chromic performance of W-VO₂ and its application in the building energy-saving field. Full article