A MoS2/NH2-MIL-68(In) heterojunction nanocomposite was successfully synthesized for visible-light-driven photocatalytic degradation of methylene blue (MB). XRD confirmed the coexistence of hexagonal 2 H-MoS2 and crystalline NH2-MIL-68(In), indicating successful heterojunction formation without structural damage. FTIR analysis verified the presence of coordinated carboxylate and amino functional groups, confirming structural integrity. SEM and EDS revealed a rod-like morphology with well-dispersed MoS2 nanosheets on the MOF surface, enabling strong interfacial contact. UV-vis spectroscopy showed enhanced visible-light absorption and slight band gap reduction (2.84 to 2.76 eV), improving light utilization. Photocatalytic tests demonstrated that the 5% MoS2/NH2-MIL-68(In) composite achieved 99% MB degradation within 105 min, outperforming individual components. The reaction followed pseudo-first-order kinetics with a rate constant of 0.039 min(-)& sup1;, three times higher than pure NH2-MIL-68(In). Radical scavenging experiments identified superoxide radicals (center dot O2 (-)) as the primary active species, indicating an electron-dominated mechanism. Enhanced performance is attributed to efficient charge separation via a Z-scheme heterojunction, promoting reactive oxygen species generation. The catalyst also showed excellent stability and reusability, highlighting its potential for wastewater treatment applications under visible light.
Recent advances in biomedical nanomaterials have increased interest in metal-based nanostructures, while the biological properties of CuMoO4 nanoparticles (CuMoO4 NPs) remain less explored. Here, CuMoO4 NPs were synthesized by co-precipitation and evaluated for their biological activities. The spectral and analytical tests validated the synthesis of CuMoO4 NPs, demonstrating their optical, structural, and compositional attributes while assessing their biological activities. The synthesized CuMoO4 nanoparticles demonstrated an average crystallite size of 40.1 nm, and the FESEM analysis indicated an average particle size of around 46.1 nm. The optical analysis indicated a band-gap energy of 2.72 eV. The antimicrobial assessment of CuMoO4 NPs revealed notable effectiveness against Staphylococcus aureus, Escherichia coli, Aspergillus niger and Candida albicans, with marked growth inhibition, which may be attributed to reactive oxygen species generation and membrane disruption. The CuMoO4 NPs demonstrated notable antioxidant properties in the DPPH assay, showing a dose-dependent radical scavenging activity that is comparable to traditional antioxidants. In vitro evaluation using MCF-7 cells demonstrated a concentration-dependent reduction in cell viability, with an estimated IC50 of 35.11 µg/mL. These results reveal the chemical and physical properties of chemically precipitated CuMoO4 NPs and also offer a platform for further analysis of biomedical applications.
A systematic theoretical investigation on the geometric structures, infrared spectroscopic characteristics, electronic properties, chemical bonding nature, and thermodynamic stabilities of anionic boron clusters Bn⁻ spanning the size range from n = 2 to n = 40 has been performed utilizing a tiered computational protocol integrating global minimum search, density functional theory (DFT) and high-level CCSD(T) calculations. Wavefunction analyses, including AdNDP, NICS, QTAIM, ELF, IRI, and RDG/NCI analyses, were conducted on representative clusters to unravel the intrinsic chemical bonding features. Simulated infrared spectra provide characteristic fingerprint signals for structural identification, while canonical molecular orbital calculations reveal the evolution of HOMO-LUMO energy gaps with cluster size. The results demonstrate that most anionic boron clusters prefer planar or quasi-planar configurations governed by delocalized σ and π bonding, whereas some clusters have a structural transition from two-dimensional (2D) planar motifs to three-dimensional (3D) cage architectures. Distinct infrared absorption peaks are distributed in the range of 134–1773 cm⁻1, showing size-dependent spectral features. Chemical bonding analysis manifests the prevalence of multi-center delocalized bonds and dual aromaticity in these boron clusters, accounting for their high structural stability. Thermodynamic calculations corroborate that the formation of Bn⁻ clusters is exergonic and exothermic, indicating the spontaneous nature of forming these clusters under standard conditions. This work provides a holistic understanding of the size-dependent structural evolution, spectroscopic fingerprints, and bonding chemistry of anionic boron clusters, laying a theoretical foundation for experimental characterization and functional application of boron-based nanoclusters and two-dimensional borophene materials.
Alectinib hydrochloride (ALC) is approved for the treatment of non-small cell lung cancer (NSCLC) patients with Anaplastic Lymphoma Kinase (ALK) genetic mutations. Meanwhile, the limited bioavailability of around 37
This work presents a systematic investigation of vanadium substitution in spinel NiCo2O4 as an effective strategy for enhancing NaBH4 hydrolysis. Unlike conventional morphology-driven approaches, the improved catalytic performance is attributed to V-induced electronic structure modulation and defect engineering. A clear composition–activity relationship reveals an optimal doping level, highlighting the critical role of cation substitution in tuning catalytic behavior. The structures of the prepared catalysts NiCo2O4, Ni0.95V0.05Co2O4, NiCo1.95V0.05O4 and NiCo1.9V0.1O4 were fully investigated utilizing X-ray diffraction and Raman techniques. Rietveld refinement confirmed successful incorporation of V into the spinel lattice, accompanied by slight lattice contraction and local structural distortion. Raman spectroscopy revealed the emergence of a characteristic V–O stretching mode ( 803 cm⁻¹) along with the disappearance of native spinel vibrations, indicating strong short-range disorder. Optical studies showed that V doping increases the band gap from 0.58 eV (pure) to 0.88–0.89 eV, correlating with reduced absorbance and modified defect states. Catalytic evaluation demonstrated that NiCo₁.₉₅V₀.₀₅O₄ achieving the highest hydrogen generation rate ( 700 mL g⁻¹ min⁻¹). Kinetic analysis revealed a marked decrease in activation energy from 70.5 to 49.1 kJ mol⁻¹ upon V substitution. Remarkably, the activation entropy ΔS‡ changes from positive (+ 24.44 J/K) to negative (− 43.73 J/K), signifying a mechanistic shift from a dissociative to an associative (Langmuir–Hinshelwood) pathway. Despite this change, the Gibbs free energy of activation remains nearly unchanged ( 60 kJ mol⁻¹), indicating that V doping modifies the reaction kinetics without altering the thermodynamic feasibility. These results establish V-substituted NiCo2O4 as a promising, earth-abundant catalyst for hydrogen generation and demonstrate that cation substitution can fundamentally alter reaction mechanisms beyond simple surface area or conductivity improvements.
