Search Results (1,050)

In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe₂ upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated the adsorption enthalpies for various representative analytes, including O₂, H₂, CO, CO₂, H₂O, NO₂, formaldehyde, and ethanol, and further evaluated their free energies across a range of temperatures. By employing the formula for probabilities, we accounted for the competition among molecules for active adsorption sites during simultaneous adsorption events. Our findings underscore the importance of integrating temperature effects and competitive adsorption dynamics to predict the performance of highly selective sensors accurately. Additionally, we investigated the influence of temperature and analyte concentration on sensor performance by analyzing the saturation of active sites for specific scenarios using Langmuir sorption theory. Building on our calculated adsorption energies, we screened the catalytic potential of doped MoSe₂ for CO₂-to-methanol conversion reactions. This paper also examines the correlations between the electronic structure of active sites and their associated sensing and catalytic capabilities, offering insights that can inform the design of advanced materials for sensors and catalytic applications. Full article

The O3-type layered oxide materials have the advantage of high specific capacity, which makes them more competitive in the practical application of cathode materials for sodium-ion batteries (SIBs). However, the existing reported O3-type layered oxide materials still have a complex irreversible phase transition phenomenon, and the cycle life of batteries needs, with these materials, to be further improved to meet the requirements. Herein, we performed structural characterization and electrochemical performance tests on O3-NaNi_0.6−xFe_0.25Mn_0.15Mg_xO₂ (x = 0, 0.025, 0.05, and 0.075, denoted as NFM, NFM-2.5Mg, NFM-5.0Mg, and NFM-7.5Mg). The optimized NFM-2.5Mg has the largest sodium layer spacing, which can effectively enhance the transmission rate of sodium ions. Therefore, the reversible specific capacity can reach approximately 148.1 mAh g⁻¹ at 0.2C, and it can even achieve a capacity retention of 85.4% after 100 cycles at 1C, demonstrating excellent cycle stability. Moreover, at a low temperature of 0 °C, it also can keep capacity retention of 86.6% after 150 cycles at 1C. This study provides a view on the cycling performance improvement of sodium-ion layered oxide cathodes with a high theoretical specific capacity. Full article

Cobalt and Nickel (Co, Ni) co-doped magnesium oxide (MgO) nanoparticles (NPs) have been synthesized using the coprecipitation method. The structural, chemical, and optical properties of the as-synthesized NPs are systematically investigated using X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), and UV-visible spectroscopy. It is found that the optical bandgap of co-doped MgO NPs reduces from 2.30 to 1.98 eV (14%) with increasing Ni dopant concentrations up to 7%. The Co_0.05Ni_0.07Mg_0.88O NPs exhibit a high photocatalytic degradation efficiency of 93% for methylene blue dye (MB) under natural sunlight irradiation for 240 min. Our findings indicate that the Co_0.05Ni_xMg_0.95−xO NPs have strong potential for use as photocatalysts in industrial wastewater treatment. 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

This study presents the development of Cu-doped NiMo/TiO₂ photoelectrocatalysts for simultaneous green hydrogen production and pharmaceutical pollutant removal under simulated solar irradiation. The catalysts were synthesized via wet impregnation (15 wt.% total metal loading with 0.6 wt.% Cu) and thermally treated at 400 °C and 900 °C to investigate structural transformations and catalytic performance. Comprehensive characterization (XRD, BET, SEM, XPS) revealed phase transitions, enhanced crystallinity, and redistribution of redox states upon Cu incorporation, particularly the formation of NiTiO₃ and an increase in oxygen vacancies. Crystallite sizes for anatase, rutile, and brookite ranged from 21 to 47 nm at NiMoCu400, while NiMoCu900 exhibited only the rutile phase with 55 nm crystallites. BET analysis showed a surface area of 44.4 m²·g⁻¹ for NiMoCu400, and electrochemical measurements confirmed its higher electrochemically active surface area (ECSA, 2.4 cm²), indicating enhanced surface accessibility. In contrast, NiMoCu900 exhibited a much lower BET surface area (1.4 m²·g⁻¹) and ECSA (1.4 cm²), consistent with its inferior photoelectrocatalytic performance. Compared to previously reported binary NiMo/TiO₂ systems, the ternary NiMoCu/TiO₂ catalysts demonstrated significantly improved hydrogen production activity and more efficient photoelectrochemical degradation of paracetamol. Specifically, NiMoCu400 showed an anodic peak current of 0.24 mA·cm⁻² for paracetamol oxidation, representing a 60% increase over NiMo400 and a cathodic current of −0.46 mA·cm⁻² at −0.1 V vs. RHE under illumination, nearly six times higher than the undoped counterpart (–0.08 mA·cm⁻²). Mott–Schottky analysis further revealed that NiMoCu400 retained n-type behavior, while NiMoCu900 exhibited an unusual inversion to p-type, likely due to Cu migration and rutile-phase-induced realignment of donor states. Despite its higher photosensitivity, NiMoCu900 showed negligible photocurrent, confirming that structural preservation and surface redox activity are critical for photoelectrochemical performance. This work provides mechanistic insight into Cu-mediated photoelectrocatalysis and identifies NiMoCu/TiO₂ as a promising bifunctional platform for integrated solar-driven water treatment and sustainable hydrogen production. Full article

Accelerated industrialization and surging energy demands have led to continuously rising atmospheric CO₂ concentrations. Developing sustainable methods to reduce atmospheric CO₂ levels is crucial for achieving carbon neutrality. Concurrently, the rapid development of new energy vehicles has driven a significant increase in demand for lithium-ion batteries (LIBs), which are now approaching an end-of-life peak. Efficient recycling of valuable metals from spent LIBs represents a critical challenge. This study employs conventional hydrometallurgical processing to recover valuable metals from spent LIBs. Subsequently, Ni-doped Co₃O₄ (Ni:Co₃O₄) supported on the natural mineral attapulgite (ATP) was synthesized via a sol–gel method. The incorporation of a small amount of Ni into the Co₃O₄ lattice generates oxygen vacancies, inducing a localized surface plasmon resonance (LSPR) effect, which significantly enhances charge carrier transport and separation efficiency. During the photocatalytic reduction of CO₂, the primary product CO generated by the Ni:Co₃O₄/ATP composite achieved a high production rate of 30.1 μmol·g⁻¹·h⁻¹. Furthermore, the composite maintains robust catalytic activity even after five consecutive reaction cycles. Full article

Currently, the trade-off between oxygen permeation flux and structural stability in conventional perovskite oxides restricts the practical application of oxygen permeable membranes. In this study, a high-entropy design was applied to the B-site of BSCF matrix materials, resulting in the successful synthesis of a high-entropy perovskite, Ba_0.5Sr_0.5Co_0.71Fe_0.2Ta_0.03Ni_0.03Zr_0.03O_3−δ. The crystal structure, microstructure, and elemental composition of the material were systematically characterized and analyzed. Theoretical analysis and experimental characterization confirm that the material exhibits a stable single-phase high-entropy perovskite oxide structure. Under He as the sweep gas, the membrane achieved an oxygen permeation flux of 1.28 mL·cm⁻²·min⁻¹ and operated stably for over 100 h (1 mm thick, 900 °C). In a 20% CO₂/He atmosphere, the flux remained above 0.92 mL·cm⁻²·min⁻¹ for over 100 h, demonstrating good CO₂ tolerance. Notably, when the sweep gas is returned to the pure He atmosphere, the oxygen permeation flux fully recovers to 1.28 mL·cm⁻²·min⁻¹, with no evidence of leakage. These findings indicate that the proposed B-site doping strategy can break the trade-off between oxygen permeability and structural stability in conventional perovskite membranes. This advancement supports the industrialization of oxygen permeable membranes and offers valuable theoretical guidance for the design of high-performance perovskite materials. Full article

Novel high-entropy perovskite oxide powders were synthesized using a sol-gel process. The B-site contained five cations: chromium, cobalt, iron, manganese, and nickel. The B-site cations were present on an equiatomic basis. The A-site cation was lanthanum, with calcium doping. The amount of A-site doping varied from 0 to 30 at%, yielding a composition of La_1−xCa_x(Co_0.2Cr_0.2Fe_0.2Mn_0.2Ni_0.2)O_3−δ. The resulting perovskite powders were pressurelessly sintered in air at 1400 °C for 2 h. Sintered densities were measured, and the grain structure was imaged via scanning electron microscopy to investigate the effect of doping. Samples were cut and polished, and their resistance was measured at varying temperatures in air to obtain the electrical conductivity and the mechanism that governs it. Plots of electrical conductivity as a function of composition and temperature indicate that the increased configurational entropy of the perovskite materials has a demonstrable effect. Full article

Laser annealing of oxide functional thin films makes them compatible with substrates of various types, especially flexible materials. The effects of optical annealing on Ni-doped ZnO thin films were the subject of investigation and analysis in this study. Using pulsed laser deposition, we deposited polycrystalline ZnNiO films on sapphire and silicon substrates. The deposited film was annealed by laser heating. A continuous CO₂ laser was used for this purpose. The uniformly distributed long-wavelength radiation of the CO₂ laser can penetrate deeper from the surface of the thin film compared to short-wavelength lasers such as UV and IR lasers. After growth, optical post-annealing processes were applied to improve the conductive properties of the films. The crystallinity and surface morphology of the grown films and annealed films were analyzed using SEM, and their electrical parameters were evaluated using van der Pauw effect measurements. We used electrical conductivity measurements and investigated the photovoltaic properties of the ZnNiO film. After CO₂ laser annealing, changes in both the crystalline structure and surface appearance of ZnO were evident. Subsequent to laser annealing, the crystallinity of ZnO showed both change and degradation. High-power CO₂ laser annealing changed the structure to a mixed grain size. Surface nanostructuring occurred. This was confirmed by SEM morphological studies. After irradiation, the electrical conductivity of the films increased from 0.06 Sm/cm to 0.31 Sm/cm. The lifetime of non-equilibrium charge carriers decreased from 2.0·10⁻⁹ s to 1.2·10⁻⁹ s. Full article

The design of friction materials with integrated friction reduction and wear resistance functions has been a research challenge for many researchers and scholars, based on this problem, this paper proposes a nickel-based hard-soft composite coating structure. With 20CrMo steel as the matrix material, Ni20 powder doped with reinforced phase WC as hard coating material, using laser melting technology to prepare nickel-based hard coating on the surface of 20CrMo. PTFE emulsion and MoS₂ as a soft coating are prepared on the hard coating, and the nickel-based hard-soft composite coating is formed. At 6N-0.3 m/s, the new interface structure obtains the optimum tribological performance, and compared to 20CrMo, the friction coefficient and wear amount are reduced by 83% and 93% respectively. The new friction interface can obtain stable and prominent tribological properties at wide load and low to high speed, which can provide the guidance on the structural design of friction reduction and wear resistance materials. Full article

The erosion resistance of materials against solid particles is a very important property, especially in the transportation of powders or in aeronautics (dust inside jet engines). There is a strong need to introduce new materials that have higher solid particle erosion resistance than state-of-the-art materials. Thus, in the present work, the solid erosion particles of high entropy alloys (HEAs) based on the Al0.7CoCrFeNi matrix were studied compared to the state-of-the-art stainless steel AISI 304. Furthermore, the effect of the addition of Ti to HEAs on hardness and erosion resistance was investigated. Current research included the development of the chemical composition of a new kind of HEA designed on the basis of thermodynamical calculations performed in CALPHAD, its manufacturing, full characterization involving microstructural and phase analyses, hardness measurements, solid particle erosion tests, and finally, the elucidation of erosion mechanisms. It was found that HEAs showed higher hardness as well as erosion resistance than AISI 304. Moreover, it was found that the increase in Ti content in an HEA resulted in an increase in the hardness and resistance to the erosion of the studied HEA. As the main reason for this phenomenon, the stabilization of the β-BCC phase, suppression of the α-FCC phase, and the appearance of the Ni₃Ti phase in the studied HEA were claimed. Full article

A novel catalyst with a metal sulfide/hydroxide heterostructure was prepared by introducing sulfur ions into NiMnFe layered hydroxide by a simple hydrothermal method, using a series of characterization methods and electrochemical tests to explore the optimal sulfur ion doping amount. The XPS results show that the introduction of sulfur ions leads to a change in metal electron delocalization, which is conducive to the OER procedure. The newly formed metal sulfide can not only improve the conductivity of NiMnFe LDH/NF electrode materials but also enhance the intrinsic catalytic activity of the materials. The electrochemical performance indicated that the S₂-NiMnFe LDH/NF catalyst required only 205 mV overpotential to provide a current density of 10 mA⁻², and the Tafel slope was only 45.79 mV dec⁻¹. In addition, the large turnover frequency value (1.2614 S⁻¹) reflects the excellent intrinsic activity of the novel catalytic material. Full article

A novel nanomaterial photoelectrochemical aptamer sensor based on CdS@NiMoS heterojunction nanocomposites was constructed for highly sensitive detection of chloramphenicol (CAP) in antibiotic residues. Through optimization of the material synthesis process, the optimal doping ratio of MoS₂ to Ni³⁺ (70% MoS₂ and 10% Ni³⁺) was identified, which significantly enhanced the photogenerated carrier separation efficiency. In thin-film preparation, comparative analysis of four film-forming methods led to the determination of an optimal process with stability. To achieve highly specific CAP detection, the nanocomposite chip was integrated with nucleic acid aptamer biorecognition elements within a standard three-electrode detection system. Experimental results demonstrated a linear response (R² = 0.998) in the 0.1–2 μM concentration range, with a detection limit of 3.69 nM (3σ/S). Full article

The first-principles calculation method was used to study doping elements with atomic numbers in the range of 23–30 (V–Zn) to form a single-atomic-spin nanochannel in a CoTiSb matrix. In a Ni-Sb single-atomic chain with high spin polarization and hole electrical conductivity, V-Sb, Mn-Sb, Fe-Sb, and Co-Sb single-atom chains have 100% spin polarization, indicating that a supercell containing the central atom chain has typical half-metal characteristics, and in the CoTiSb matrix, is centered on very small single-spin nanochannel forms. Using doping elements with atomic numbers between 23 and 27 (V-Co), the total magnetic moment of the supercell is constantly increasing, but the total magnetic moment of the Ni-doped supercell (Ni-Ti supercell) reduces, and a Cr-Ti supercell has an equal total magnetic moment. Doping elements Cu and Zn have atomic numbers higher than the range. Although the material of the nanochannel retains ferromagnetic properties, the spin polarization rate is reduced, and the material no longer has half-metallic properties. Full article

This paper investigates the application of non-calcined metal tartrate as a novel alternative pore former to prepare functional ceramic composites to fabricate solid oxide fuel cells (SOFCs). Compared to carbonaceous pore formers, non-calcined pore formers offer high compatibility with various ceramic composites, providing better control over porosity and pore size distribution, which allows for enhanced gas diffusion, reactant transport and gaseous product release within the fuel cells’ functional layers. In this work, nanocrystalline gadolinium-doped ceria (GDC) and Ni-Gd-Ce-tartrate anode powders were prepared using a single-step co-precipitation synthesis method, based on the carboxylate route, utilising ammonium tartrate as a low-cost, environmentally friendly precipitant. The non-calcined Ni-Gd-Ce-tartrate was used to fabricate dense GDC electrolyte pellets (5–20 μm thick) integrated with a thin film of Ni-GDC anode with controlled porosity at 1300 °C. The dilatometry analysis showed the shrinkage anisotropy factor for the anode substrates prepared using 20 wt. The percentages of Ni-Gd-Ce-tartrate were 30 wt.% and 40 wt.%, with values of 0.98 and 1.01, respectively, showing a significant improvement in microstructural properties and pore size compared to those fabricated using a carbonaceous pore former. The results showed that the non-calcined pore formers can also lower the sintering temperature for GDC to below 1300 °C, saving energy and reducing thermal stresses on the materials. They can also help maintain optimal material properties during sintering, minimising the risk of unwanted chemical reactions or contamination. This flexibility enables the versatile designing and manufacturing of ceramic fuel cells with tailored compositions at a lower cost for large-scale applications. Full article