Search Results (473)

Carbon monoxide (CO) is a major toxic gas emitted from vehicle exhaust, industrial processes, and incomplete fuel combustion, posing serious environmental and health risks. Catalytic oxidation of CO into less harmful CO₂ is an effective strategy to reduce these emissions. In this study, we investigated the catalytic performance of platinum (Pt) single atoms doped on C₃N monolayers with various vacancy defects, including single carbon (C_V) and nitrogen (N_V) vacancies, using density functional theory (DFT) calculations. Our results demonstrate that Pt@N_V-C₃N exhibited the most favorable catalytic properties, with the highest O₂ adsorption energy (−3.07 eV). This performance significantly outperforms Pt atoms doped at other vacancies. It can be attributed to the strong binding between Pt and nitrogen vacancies, which contributes to its excellent resistance to Pt aggregation. CO oxidation on Pt@N_V-C₃N proceeds via the Eley–Rideal (ER2) mechanism with a low activation barrier of 0.41 eV for the rate-determining step, indicating high catalytic efficiency at low temperatures. These findings suggest that Pt@N_V-C₃N is a promising candidate for CO oxidation, contributing to developing cost-effective and environmentally sustainable catalysts. The strong binding of Pt atoms to the nitrogen vacancies prevents aggregation, ensuring the stability and durability of the catalyst. The kinetic modeling further revealed that the ER2 mechanism offers the highest reaction rate constants over a wide temperature range (273–700 K). The low activation energy barrier also facilitates CO oxidation at lower temperatures, addressing critical challenges in automotive and industrial pollution control. This study provides valuable theoretical insights for designing advanced single-atom catalysts for environmental remediation applications. Full article

The application of cellular spheroids in bone tissue engineering research has gained significant interest in the last decade. Compared to monolayer cell cultures, the 3D architecture allows for more physiological cell–cell and cell–extracellular matrix (ECM) interactions that make cellular spheroids a suitable model system to investigate the bone ECM in vitro. The use of 3D model systems requires fine-tuning of the experimental methods used to study cell morphology, ECM deposition and mineralization, and cell–ECM interactions. In this study, we use a construct made of MC3T3-E1 cellular spheroids encapsulated in an alginate hydrogel to study and characterize the deposited ECM. Spheroid shape and structure were evaluated using confocal microscopy. The deposited collagenous ECM was characterized using Second Harmonic Imaging Microscopy (SHIM), quantitative hydroxyproline (HYP) assay, and Transmission Electron Microscopy (TEM). The use of hydrogel constructs enabled easy handling and imaging of the samples, while also helping to preserve the spheroid’s stability by preventing cells from adhering to the culture dish surface. We used a non-modified alginate hydrogel that did not facilitate cell attachment and therefore functioned as an inert encapsulating scaffold. Constructs were cultured for up to 4 weeks. SHIM, HYP assay, and TEM confirmed the deposition of a collagenous matrix. We demonstrated that alginate-encapsulated bone spheroids are a convenient and promising model for studying the bone ECM in vitro. Full article

Van der Waals (vdW) heterostructures, typically composed of two-dimensional (2D) atomic layers, have attracted significant attention over the past few decades. Their performance is closely dependent on their composition and interlayer interactions. In this study, we constructed four types of 2D hexagonal BP monolayer (h-BP)/borophosphene vdW heterostructures with different stacking orders: (i) B-B stacking, (ii) P-P stacking, (iii) moire-I, and (iv) moire-II. Their structural stability and their electronic and optical properties were explored by using first-principles calculations. The results show that h-BP/borophosphene heterostructures can maintain their configurations with good structural stability and minimal lattice mismatch. All vdW heterostructures exhibit semiconducting characteristics, and their band gaps are highly dependent on interlayer stacking orders. Due to the regular atomic arrangement and enhanced interlayer dipole interactions, the B-B stacking bilayer opens a relatively large band gap of 0.157 eV, while the moire-II bilayer exhibits a very small band gap of 0.045 eV because of its irregular atom arrangements. By calculating the complex dielectric function, optical absorption spectra of B-B and P-P stacking bilayers were discussed. This study suggests that h-BP/borophosphene heterostructures have desirable optical properties, broadening the potential applications of the constituent monolayers. Full article

The development of functional endothelial monolayers on synthetic vascular grafts remains challenging, particularly for small-diameter vessels (<6 mm) prone to thrombosis. Here, we present a pharmacological strategy combining 8-(4-chlorophenylthio) adenosine 3′,5′-cyclic monophosphate sodium salt (pCPT-cAMP, a tight junction promoter) with nitric oxide/cGMP pathway agonists 3-morpholinosydnonimine (SIN-1), captopril, and sildenafil) to enhance endothelialization. In human umbilical vein endothelial cells (HUVECs), this four-agent cocktail induced a flat, extended phenotype with a 3-fold increased cell area and 57.5% fewer cells required for surface coverage compared to controls. Immunofluorescence analysis revealed enhanced ZO-1 expression and continuous tight junction formation, while sustained nitric oxide (NO) production (3.9-fold increase) and restored prostacyclin (PGI₂) secretion demonstrated preserved endothelial functionality. Anticoagulation assays confirmed a significant reduction in thrombus formation (p < 0.01) via dual inhibition of platelet activation and thrombin binding. These findings establish a synergistic drug combination that promotes rapid endothelialization while maintaining antithrombogenic activity, offering a promising solution for small-diameter vascular grafts. Further studies should validate long-term stability and translational potential in preclinical models. Full article

Moroccan oil shale ash (MOSA) represents an underutilized industrial by-product, particularly in the Rif region, where its high mineral content has often led to its neglect in value-added applications. This study highlights the successful conversion of MOSA into amorphous mesoporous silica (AS-Si) using a sol–gel process assisted by polyethylene glycol (PEG-6000) as a soft template. The resulting AS-Si material was extensively characterized to confirm its potential for environmental remediation. FTIR analysis revealed characteristic vibrational bands corresponding to Si–OH and Si–O–Si bonds, while XRD confirmed its amorphous nature with a broad diffraction peak at 2θ ≈ 22.5°. SEM imaging revealed a highly porous, sponge-like morphology composed of aggregated nanoscale particles, consistent with the nitrogen adsorption–desorption isotherm. The material exhibited a specific surface area of 68 m²/g, a maximum in the pore size distribution at a pore diameter of 2.4 nm, and a cumulative pore volume of 0.11 cm³/g for pores up to 78 nm. DLS analysis indicated an average hydrodynamic diameter of 779 nm with moderate polydispersity (PDI = 0.48), while a zeta potential of –34.10 mV confirmed good colloidal stability. Furthermore, thermogravimetric analysis (TGA) and DSC suggested the thermal stability of our amorphous silica. The adsorption performance of AS-Si was evaluated using methylene blue (MB) and ciprofloxacin (Cipro) as model pollutants. Kinetic data were best fitted by the pseudo-second-order model, while isotherm studies favored the Langmuir model, suggesting monolayer adsorption. AS-Si could be used four times for the removal of MB and Cipro. These results collectively demonstrate that AS-Si is a promising, low-cost, and sustainable adsorbent derived from Moroccan oil shale ash for the effective removal of organic contaminants from aqueous media. Full article

Janus nanoparticles (JNPs) extend the concept of amphiphilicity beyond classical molecular surfactants into the nanoscale. Amphiphilic behavior is defined by the presence of hydrophobic and hydrophilic moieties within a single molecular structure. Traditionally, such molecular structures are known as surfactants or amphiphiles and are capable of reducing interfacial tension, adsorbing spontaneously at interfaces, stabilizing emulsions and foams, and forming micelles, bilayers, or vesicles. Recent experimental, theoretical, and computational studies demonstrate that these behaviors are scalable to nanostructured colloids such as JNPs. Amphiphilic JNPs, defined by anisotropic surface chemistry on distinct hemispheres, display interfacial activity driven by directional wetting, variable interfacial immersion depth, and strong interfacial anchoring. They can stabilize liquid/liquid and liquid/gas interfaces, and enable templated or spontaneous self-assembly into supra-structures, such as monolayer sheets, vesicles, capsules, etc., both in bulk and at interfaces. Their behavior mimics the “soft” molecular amphiphiles but also includes additional particularities given by their “hard” structure, as well as contributions from capillary, van der Waals, hydrophobic, and shape-dependent forces. This review focuses on compiling the evidence supporting amphiphilicity as a scalable property, discussing how JNPs function as colloidal amphiphiles and how geometry, polarity contrast, interfacial interactions, and environmental parameters influence their behavior. By comparing surfactant behavior and JNP assembly, this work aims to clarify the transferable principles, the knowledge gap, as well as the emergent properties associated with amphiphilic Janus colloids. Full article

In designing an optimized activated carbon-based adsorbent, several key factors are crucial for its practical application in the industrial sector, including high BET surface area, strong adsorption capacity, selectivity, mechanical and thermal stability, regeneration potential, environmental impact, and cost-effectiveness. This study explores the innovative approach of combining two chemical activating agents, potassium carbonate and sodium thiosulfate, to produce activated carbon with enhanced properties for improved mercury removal. At an activation temperature of 800 °C, the resulting adsorbent achieved a BET surface area of 2132.7 m²/g and a total pore volume of 1.08 cm³/g. Testing its mercury removal efficiency, the maximum adsorption capacity was 289 mg/g at room temperature. The Langmuir isotherm provided an excellent fit to the experimental data, indicating a monolayer adsorption process. Kinetic modeling revealed that the adsorption followed a pseudo-second-order model, consistent with chemisorption. The primary removal mechanism was found to involve complexation of mercury with oxygen and sulfur-containing functional groups, along with pore-filling physical adsorption. The adsorbent also showed a strong affinity for mercury even in the presence of other competing heavy metals. Furthermore, regeneration studies demonstrated the adsorbent’s effectiveness over five cycles. This research introduces a novel, environmentally friendly, and cost-efficient adsorbent for mercury removal. Full article

In recent years, inverted perovskite solar cells (PSCs) have garnered widespread attention due to their high compatibility, excellent stability, and potential for low-temperature manufacturing. However, most of the current research has primarily focused on the surface passivation of perovskite. In contrast, the buried interface significantly influences the crystal growth quality of perovskite, but it is difficult to effectively control, leading to relatively slow research progress. To address the issue of poor interfacial contact between the hole transport-layer nickel oxide (NiOX) and the perovskite, we introduced a conjugated self-assembled monolayer (SAM), 4,4′-[(4-(3,6-dimethoxy-9H-carbazole)triphenylamine)]diphenylacetic acid (XS21), which features triphenylamine dicarboxylate groups. For comparison, we also employed the widely studied phosphonic acid-based SAM, [2-(3,6-dimethoxy-9H-carbazole-9-yl)ethyl] phosphonic acid (MeO-2PACz). A systematic investigation was carried out to evaluate the influence of these SAMs on the performance and stability of inverted PSCs. The results show that both XS21 and MeO-2PACz significantly enhanced the crystallinity of the perovskite layer, reduced defect densities, and suppressed non-radiative recombination. These improvements led to more efficient hole extraction and transport at the buried interface. Consequently, inverted PSCs incorporating XS21 and MeO-2PACz achieved impressive power-conversion efficiencies (PCEs) of 21.43% and 22.43%, respectively, along with marked enhancements in operational stability. Full article

Polynitrogen compounds have broad applications in the field of high-energy materials, making the exploration of two-dimensional polynitride materials with both novel properties and practical utility a highly attractive research challenge. Through global structure search methods and first-principles theoretical calculations at the Perdew–Burke–Ernzerhof (PBE) level of density functional theory (DFT), the globally minimum-energy configuration of a novel planar BeN₃ monolayer (tetr-2D-BeN₃) is predicted. This material exhibits a planar quasi-isotropic structure containing pentagonal, hexagonal, and dodecagonal rings, as well as “S”-shaped N6 polymeric units, exhibiting a high energy density of 3.34 kJ·g⁻¹, excellent lattice dynamic stability and thermal stability, an indirect bandgap of 2.66 eV (HSE06), high carrier mobility, and ultraviolet light absorption capacity. In terms of mechanical properties, it shows a low in-plane Young’s stiffness of 52.3–52.9 N·m⁻¹ and a high in-plane Poisson’s ratio of 0.55–0.56, indicating superior flexibility. Furthermore, its porous structure endows it with remarkable selectivity for hydrogen (H₂) and argon (Ar) gas separation, achieving a maximum selectivity of up to 10²³ (He/Ar). Therefore, the tetr-2D-BeN₃ monolayer represents a multifunctional two-dimensional polynitrogen-based energetic material with potential applications in energetic materials, flexible semiconductor devices, ductile materials, ultraviolet photodetectors, and other fields, thereby expanding the design possibilities for polynitride materials. Full article

Biochar-based adsorbents synthesized from agricultural wastes have emerged as economical and environmentally sustainable materials for water purification. In this study, coffee shell-derived biochars were synthesized via pyrolysis at 500 and 700 °C, with and without water washing, and comprehensively characterized to evaluate their potential for removing Rhodamine B (RhB) from aqueous solution. Structural and surface analyses indicated that a higher pyrolysis temperature enhanced pore development and aromaticity, whereas water washing effectively removed inorganic ash, thereby exposing additional active sites. Among all samples, water-washed biochar pyrolyzed at 700 °C (WCB700) exhibited the highest surface area (273.6 m²/g) and adsorption capacity (193.5 mg/g). The adsorption kinetics conformed to a pseudo-second-order model, indicating chemisorption, and the equilibrium data fit the Langmuir model, suggesting monolayer coverage. Mechanism analysis highlighted the roles of π–π stacking, hydrogen bonding, electrostatic interaction, and pore filling. Additionally, WCB700 retained more than 85% of its original capacity after five regeneration cycles, demonstrating excellent stability and reusability. This study presents an economical approach to valorizing coffee waste as well as provides mechanistic insights into optimizing biochar surface chemistry for enhanced dye removal. These findings support the application of engineered biochar in scalable and sustainable wastewater treatment technologies. Full article

Glioblastoma (GBM) is the most aggressive form of malignant gliomas, with the eicosanoid-synthesizing enzyme cyclooxygenase-2 (COX-2) playing a pivotal role in its progression via the COX-2/prostaglandin E2/4 axis. COX-2 upregulations in tumor cells induces a pro-inflammatory tumor microenvironment (TME), affecting the behavior of invading bone marrow-derived macrophages (Mϕ) and brain-resident microglia (MG) through unclear autocrine and paracrine mechanisms. Using CRISPR/Cas9 technology, we generated COX-2 knockout U87 glioblastoma cells. In spheroids and in vivo xenografts, this resulted in a significant inhibition of tumorigenic properties, while not observed in standard adherent monolayer culture. Here, the knockout induced a G1 cell cycle arrest in adherent cells, accompanied by increased ROS, mitochondrial activity, and cytochrome c-mediated apoptosis. In spheroids and xenograft models, COX-2 knockout led to notable growth delays and increased cell death, characterized by features of both apoptosis and autophagy. Interestingly, these effects were partially reversed in subcutaneous xenografts after co-culture with Mϕ, while co-culture with MG enhanced the growth-suppressive effects. In an orthotopic model, COX-2 knockout tumors displayed reduced proliferation (fewer Ki-67 positive cells), increased numbers of GFAP-positive astrocytes, and signs of membrane blebbing. These findings highlight the potential of COX-2 knockout and suppression as a therapeutic strategy in GBM, particularly when combined with suppression of infiltrating macrophages and stabilization of resident microglia populations to enhance anti-tumor effects. Full article

Ruxolitinib, a clinically approved JAK1/2 inhibitor used in the treatment of hematologic malignancies and inflammatory conditions, has been shown to interfere with the function of cytotoxic T lymphocytes (CTLs). Previous studies supported the involvement of the multidrug resistance transporter P-glycoprotein (Pgp/ABCB1) in CTL biology; however, the nature of its regulation remains unclear. To address this, we investigated the impact of ruxolitinib on Pgp expression and function in human CD8⁺ T cells. We demonstrate that CD8⁺ T lymphocytes express Pgp dynamically at both the mRNA and protein levels across naïve, short-term, and long-term activation states. Ruxolitinib increased the calcein accumulation in human Pgp-overexpressing NIH-3T3 cells and in CTLs and directly modulated Pgp function by increasing its basal ATPase activity in a concentration-dependent manner (10–100 μM), similar to the effect of the known Pgp substrate/modulator verapamil. Although measurable ATPase stimulation and transport inhibition were observed at supratherapeutic concentrations of ruxolitinib, its Pgp-mediated efflux may also occur at therapeutically relevant concentrations. In contrast, at therapeutically relevant plasma concentrations (1–3 μM), ruxolitinib significantly stabilized the mRNA expression of Pgp during early T-cell receptor (TCR) activation and inhibited the TCR-induced upregulation of Pgp, CD8, and PD-1 surface markers, suggesting its interference with activation-associated differentiation. At these same concentrations, ruxolitinib also impaired CCL19-directed transmigration of CTLs across human umbilical vein endothelial cell (HUVEC) monolayers, indicating disruption of lymphoid homing cues. Collectively, these findings demonstrate that ruxolitinib modulates Pgp at both the transcriptional and functional levels, with distinct concentration dependence. The ability of ruxolitinib to alter CTL activation and migration at clinically relevant plasma concentrations highlights the need for careful evaluation of JAK inhibitor–mediated immunomodulation and its implications for vaccination, transplantation, and T cell-based immunotherapies. Full article

This study employs molecular dynamics simulations to investigate counterion effects (Li⁺, Na⁺, K⁺) on the interfacial aggregation of mixed short-chain fluorocarbon, Perfluorohexanoic acid (PFH_XA), and Sodium dodecyl sulfate (SDS) surfactants. Motivated by the need for greener surfactant alternatives and a fundamental understanding of molecular interactions governing their behavior, we demonstrate that counterion hydration radius critically modulates system organization. K⁺ ions induce superior monolayer condensation and interfacial performance compared to Li⁺ and Na⁺ counterparts, as evidenced by threefold analysis: (1) RMSD/MSD-confirmed equilibrium attainment ensures data reliability; (2) 1D/2D density profiles and surface tension measurements reveal K⁺-enhanced packing density (lower solvent-accessible surface area versus Na⁺ and Li⁺ systems); (3) Electrostatic potential analysis identifies synergistic complementarity between SDS’s hydrophobic stabilization via dodecyl chain interactions and PFH_XA’s charge uniformity, optimizing molecular-level charge screening. Radial distribution function analysis demonstrates K⁺’s stronger affinity for SDS head groups, with preferential sulfate coordination reducing surfactant-water hydration interactions. This behavior correlates with hydrogen-bond population reduction, attributed to SDS groups functioning as multidentate ligands—their tetrahedral oxygen arrangement facilitates cooperative hydrogen-bond networks, while counterion-specific charge screening competitively modulates bond formation. The resultant interfacial restructuring enables ordered molecular arrangements with lower system curvature than those observed in Li⁺ and Na⁺-containing systems. These findings elucidate counterion-mediated interfacial modulation mechanisms and establish K⁺ as an optimal candidate for enhancing PFH_XA/SDS mixture performance through hydration-radius screening. The work provides molecular-level guidelines for designing eco-friendly surfactant systems with tailored interfacial properties. Full article

This study presents a novel Basalt-based grafted graphitic carbon nitride composite (Basalt–MTES/g-C₃N₄) for the efficient pretreatment of Cr(VI) in ethylene wastewater. The composite was synthesized by the acid purification of natural Basalt, surface modification with hydroxymethyl triethoxysilane (MTES), and the subsequent grafting of g-C₃N₄. Characterization confirmed the uniform distribution of nano-sized g-C₃N₄ particles on a Basalt surface with intact chemical bonding, where 82.63% of melamine participated in g-C₃N₄ crystallization. The material exhibited a high specific surface area (403.55 m²/g) and mesoporous structure (34.29 nm). Acidic conditions promoted the protonation of amino groups in g-C₃N₄, significantly enhancing Cr(VI) adsorption via ion exchange. Adsorption kinetics followed the pseudo-second-order model, while isotherm data fitted the Langmuir monolayer adsorption mechanism. The composite achieved 97% Cr(VI) recovery through chromatographic extraction and retained 96.87% removal efficiency after five regeneration cycles. This work demonstrates a cost-effective, recyclable green pretreatment material for high-sensitivity Cr(VI) monitoring in ethylene industry wastewater, offering dual benefits in environmental remediation and regulatory compliance. The design synergizes natural Basalt’s stability with g-C₃N₄’s adsorption affinity, showing practical potential for sustainable wastewater treatment technologies. Full article

Research on two dimensional (2D) antiferromagnetic materials and heterobilayers is gaining prominence in spintronics. This study focuses on MPS₃ monolayers and their van der Waals heterobilayers with GaN monolayers. We systematically investigated the structural stability, electronic properties, and magnetic characteristics of MPS₃ (M = Mn, Fe, and Ni) monolayers via first-principles calculations, and explored their potential applications in optoelectronics and spintronics. Through phonon spectrum analysis, the dynamic stability of MPS₃ monolayers was confirmed, and their bond lengths, charge distributions, and wide-bandgap semiconductor properties were analyzed in detail. In addition, the potential applications of MPS₃ monolayers in UV detection were explored. Upon constructing the MPS₃/GaN heterobilayer structure, a significant reduction in the bandgap was observed, thereby expanding its potential applications in the visible light spectrum. The intrinsic antiferromagnetic nature of MPS₃ monolayers was confirmed through calculations, with the magnetic moments of the magnetic atoms M being 4.560, 3.672, and 1.517, respectively. Moreover, the heterobilayer structures further enhanced the magnetic moments of these elements. The magnetic properties of MPS₃ monolayers were further analyzed using spin-orbit coupling (SOC), confirming their magnetic anisotropy. These results provide a theoretical basis for the design of novel two-dimensional spintronic and optoelectronic devices based on MPS₃. Full article