Search Results (9)

We present double-perovskite molybdate with the formula of Ba₂MgMoO₆ doped with Sm³⁺ ions as a potential red phosphor to improve the color characteristics of white-light-emitting dioded (wLEDs). The new orange–red phosphor was synthesized using the co-precipitation (CP) method, and then its structural and spectroscopic properties were determined. Red emission at 642.6 nm dominates, which results from the electric dipole (ED) transition of the ⁴G_5/2 → ⁶H_9/2 type, and the materials are characterized by short luminescence decay times. BMM:Sm³⁺ is, to our best knowledge, the clearest example of dominant red emission of Sm³⁺ resulting from the location of the dopant in octahedral sites of high-symmetry cubic structure. In the sample containing 0.1% Sm³⁺, Sm³⁺ ions are located in both Mg²⁺ and Ba²⁺ sites, while at higher concentrations the Ba²⁺ site is less preferable for doping, as a result of which the emission becomes more uniform and single-site. The relative sensitivity calculated from FIR has a maximum of 2.7% K⁻¹ at −30 °C and another local maximum of 1.6% K⁻¹ at 75 °C. Such value is, to the best of our knowledge, one of the highest achieved for luminescent thermometry performed using only Sm³⁺ ions. To sum up, the obtained materials are good candidates as red phosphor to improve the color characteristics of wLEDs, obtaining a color-rendering index (CRI) of 91 and coordinated color temperature (CCT) of 2943 K, constituting a warm white emission. In addition to this, a promising precedent for temperature sensing using high-symmetry perovskite materials is the high sensitivity achieved, which results from the high symmetry of the BMM host. Full article

The intrinsic magnetic properties (magnetic moments, magneto-crystalline anisotropy, Curie temperatures) of the (Fe_1−xM_x)₂B alloys have been calculated using the spin-polarized relativistic Korringa–Kohn–Rostoker (SPR-KKR) band structure method. The transition metal elements M (M = Co, Ni, Mo, Ta, W and Re) considered in the present study are reported to form stable M₂B or FeMB alloys with a tetragonal Cu₂Al structure type. The experimental studies show that the Fe₂B alloy has a large magnetization (173 Am²/kg), a large Curie temperature (1017 K) and a relatively large anisotropy constant K₁ (−0.80 MJ/m³), but the alloy is inappropriate for permanent magnet applications due to in-plane easy magnetization axis (EMD). The present investigations show the magnetocrystalline anisotropy behaviour by doping with selected d-elements aiming to find an appropriate dopant which is able to switch the EMD from planar to axial and to enhance the magnetocrystalline anisotropy energy (MAE) value without a major decrease of magnetization and Curie temperature. Full article

Crystalline transition-metal chalcogenides are the focus of solid state research. At the same time, very little is known about amorphous chalcogenides doped with transition metals. To close this gap, we have studied, using first principle simulations, the effect of doping the typical chalcogenide glass As₂S₃ with transition metals (Mo, W and V). While the undoped glass is a semiconductor with a density functional theory gap of about 1 eV, doping results in the formation of a finite density of states (semiconductor-to-metal transformation) at the Fermi level accompanied by an appearance of magnetic properties, the magnetic character depending on the nature of the dopant. Whilst the magnetic response is mainly associated with d-orbitals of the transition metal dopants, partial densities of spin-up and spin-down states associated with arsenic and sulphur also become slightly asymmetric. Our results demonstrate that chalcogenide glasses doped with transition metals may become a technologically important material. Full article

Bismuth vanadate (BiVO₄), W-doped BiVO₄ (BiVO₄:W), and Mo-doped BiVO₄ (BiVO₄:Mo) nanoparticles were synthesized at pH = 4 using a green hydrothermal method. The effects of 2 at% W or Mo doping on the microstructural and optical characteristics of as-prepared BiVO₄ nanoparticles and the effect of combining particle morphology modification and impurity dopant incorporation on the visible-light-derived photocatalytic degradation of dilute Rhodamine B (RhB) solution are studied. XRD examination revealed that these obtained BiVO₄-based nanoparticles had a highly crystalline and single monoclinic phase. SEM and TEM observations showed that impurity doping could modify the surface morphology, change the particle shape, and reduce the particle diameter to enlarge their specific surface area, increasing the reactive sites of the photocatalytic process. XPS and FL measurements indicated that W- and Mo-doped nanoparticles possessed higher concentrations of oxygen vacancies, which could promote the n-type semiconductor property. It was found that the BiVO₄:W and BiVO₄:Mo powder samples exhibited better photocatalytic activity for efficient RhB removal than that shown by pristine BiVO₄ powder samples under visible light illumination. That feature can be ascribed to the larger surface area and improved concentration of photogenerated charge carriers of the former. Full article

Electrocatalytic water splitting is a possible route to the expanded generation of green hydrogen; however, a long-term challenge is the requirement of fresh water as an electrolyzer feed. The use of seawater as a direct feed for electrolytic hydrogen production would alleviate fresh water needs and potentially open an avenue for locally generated hydrogen from marine hydrokinetic or off-shore power sources. One environmental limitation to seawater electrolysis is the generation of chlorine as a competitive anodic reaction. This work evaluates transition metal (W, Co, Fe, Sn, and Ru) doping of Mn-Mo-based catalysts as a strategy to suppress chlorine evolution while sustaining catalytic efficiency. Electrochemical evaluations in neutral chloride solution and raw seawater showed the promise of a novel Mn-Mo-Ru electrode system for oxygen evolution efficiency and enhanced catalytic activity. Subsequent stability testing in a flowing raw seawater flume highlighted the need for improved catalyst stability for long-term applications of Mn-Mo-Ru catalysts. This work highlights that elements known to be selective toward chlorine evolution in simple oxide form (e.g., RuO₂) may display different trends in selectivity when used as isolated dopants, where Ru suppressed chlorine evolution in Mn-based catalysts. Full article

First-principles calculations based on density functional theory (DFT) have been performed to explore the effects of Si, Cr, W, and Nb elements on the stability, mechanical properties, and electronic structures of MoAlB ternary boride. The five crystals, with the formulas of Mo₄Al₄B₄, Mo₄Al₃SiB₄, Mo₃CrAl₄B₄, Mo₃WAl₄B₄, and Mo₃NbAl₄B₄, have been respectively established. All the calculated crystals are thermodynamically stable, according to the negative cohesive energy and formation enthalpy. By the calculation of elastic constants, the mechanical moduli and ductility evolutions of MoAlB with elemental doping can be further estimated, with the aid of B/G and Poisson’s ratios. Si and W doping cannot only enhance the Young’s modulus of MoAlB, but also improve the ductility to some degree. Simultaneously, the elastic moduli of MoAlB are supposed to become more isotropic after Si and W addition. However, Cr and Nb doping plays a negative role in ameliorating the mechanical properties. Through the analysis of electronic structures and chemical bonding, the evolutions of chemical bondings can be disclosed with the addition of dopant. The enhancement of B-B, Al/Si-B, and Al/Si-Mo bondings takes place after Si substitution, and W addition apparently intensifies the bonding with B and Al. In this case, the strengthening of chemical bonding after Si and W doping exactly accounts for the improvement of mechanical properties of MoAlB. Additionally, Si doping can also improve the Debye temperature and melting point of the MoAlB crystal. Overall, Si element is predicted to be the optimized dopant to ameliorate the mechanical properties of MoAlB. Full article

In this study, we attempted to synthesize visible light active nano-sized photocatalysts using metal oxides such as zinc oxide, zirconium oxide, tungsten oxide, and strontium titanium oxide with (MoCl₅)₂ as a dopant by the simple ball-milling method. Fourier-transform infrared spectroscopy data confirmed the presence of M-O-Mo linkage (M = Zn, Zr, W, and SrTi) in all the molybdenum-doped metal oxides (MoMOs), but only MoZnO inhibited the growth of the bloom-forming Microcystis aeruginosa under visible light in a concentration-dependent manner up to 10 mg/L. Further, structural characterization of MoZnO using FESEM and XRD exhibited the formation of typical hexagonal wurtzite nanocrystals of approximately 4 nm. Hydroxyl radical (·OH), reactive oxygen species (ROS), and lipid peroxidation assays revealed ·OH generated by MoZnO under the visible light seemed to cause peroxidation of the lipid membrane of M. aeruginosa, which led to an upsurge of intracellular ROS and consequently introduced the agglomeration of cyanobacteria. These results demonstrated that nano-sized MoZnO photocatalyst can be easily synthesized in a cost-effective ball-mill method and utilized for biological applications such as the reduction of harmful algal blooms. Further, our study implies that a simple ball-milling method can provide an easy, green, and scalable route for the synthesis of visible light active doped metal oxides. Full article

The single-crystal and polycrystalline elastic parameters of paramagnetic Fe_0.6−xCr_0.2Ni_0.2M_x (M = Al, Co, Cu, Mo, Nb, Ti, V, and W; 0 ≤ x ≤ 0.08) alloys in the face-centered cubic (fcc) phase were derived by first-principles electronic structure calculations using the exact muffin-tin orbitals method. The disordered local magnetic moment approach was used to model the paramagnetic phase. The theoretical elastic parameters of the present Fe–Cr–Ni-based random alloys agree with the available experimental data. In general, we found that all alloying elements have a significant effect on the elastic properties of Fe–Cr–Ni alloy, and the most significant effect was found for Co. A correlation between the tetragonal shear elastic constant C′ and the structural energy difference ΔE between fcc and bcc lattices was demonstrated. For all alloys, small changes in the Poisson’s ratio were obtained. We investigated the brittle/ductile transitions formulated by the Pugh ratio. We demonstrate that Al, Cu, Mo, Nb, Ti, V, and W dopants enhance the ductility of the Fe–Cr–Ni system, while Co reduces it. The present theoretical data can be used as a starting point for modeling the mechanical properties of austenitic stainless steels at low temperatures. Full article

Various W and Mo co-doped titanium dioxide (TiO₂) materials were obtained through the EISA (Evaporation-Induced Self-Assembly) method and then tested as photocatalysts in the degradation of 4-chlorophenol. The synthesized materials were characterized by thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), Raman spectroscopy (RS), N₂ physisorption, UV-vis diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). The results showed that the W-Mo-TiO₂ catalysts have a high surface area of about 191 m²/g, and the presence of an anatase crystalline phase. The co-doped materials exhibited smaller crystallite sizes than those with one dopant, since the crystallinity is inhibited by the presence of both species. In addition, tungsten and molybdenum dopants are distributed and are incorporated into the anatase structure of TiO₂, due to changes in red parameters and lattice expansion. Under our experimental conditions, the co-doped TiO₂ catalyst presented 46% more 4-chlorophenol degradation than Degussa P25. The incorporation of two dopant cations in titania improved its photocatalytic performance, which was attributed to a cooperative effect by decreasing the recombination of photogenerated charges, high radiation absorption capacity, high surface areas, and low crystallinity. When TiO₂ is co-doped with the same amount of both cations (1 wt.%), the highest degradation and mineralization (97% and 74%, respectively) is achieved. Quinones were the main intermediates in the 4-chlorophenol oxidation by W-Mo-TiO₂ and 1,2,4-benzenetriol was incompletely degraded. Full article