Search Results (2,887)

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

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

Direct Air Capture (DAC) is gaining worldwide attention as a negative emissions strategy critical to meeting climate targets. Among emerging DAC materials, pyrolysis chars (PCs) and gasification chars (GCs) derived from biomass present a promising pathway due to their tunable porosity, surface chemistry, and low-cost feedstocks. This review critically examines the current state of research on the physicochemical properties of PCs and GCs relevant to CO₂ adsorption, including surface area, pore structure, surface functionality and aromaticity. Comparative analyses show that chemical activation, especially with KOH, can significantly improve CO₂ adsorption capacity, with some PCs achieving more than 308 mg/g (100 kPa CO₂, 25 °C). Additionally, nitrogen and sulfur doping further improves the affinity for CO₂ through increased surface basicity. GCs, although inherently more porous, often require additional modification to achieve a similar adsorption capacity. Importantly, the long-term stability and regeneration potential of these chars remain underexplored, but are essential for practical DAC applications and economic viability. The paper identifies critical research gaps related to material design and techno-economic feasibility. Future directions emphasize the need for integrated multiscale research that bridges material science, process optimization, and real-world DAC deployment. A synthesis of findings and a research outlook are provided to support the advancement of carbon-negative technologies using thermochemically derived biomass chars. Full article

As an efficient clean energy technology, water electrolysis for hydrogen production has its efficiency limited by the sluggish oxygen evolution reaction (OER) kinetics, which drives the demand for the development of high-performance anode OER catalysts. This work constructs bimetallic (Al, Mn) co-doped nanoporous spinel CoFe₂O₄ (np-CFO) with a tunable structure and composition as an OER catalyst through a simple two-step dealloying strategy. The as-formed np-CFO (Al and Mn) features a hierarchical flaky configuration; that is, there are a large number of fine nanosheets attached to the surface of a regular micron-sized flake, which not only increases the number of active sites but also enhances mass transport efficiency. Consequently, the optimized catalyst exhibits a low OER overpotential of only 320 mV at a current density of 10 mA cm⁻², a minimal Tafel slope of 45.09 mV dec⁻¹, and exceptional durability. Even under industrial conditions (6 M KOH, 60 °C), it only needs 1.83 V to achieve a current density of 500 mA cm⁻² and can maintain good stability for approximately 100 h at this high current density. Theoretical simulations indicate that Al and Mn co-doping could indeed optimize the electronic structure of CFO and thus decrease the energy barrier of OER to 1.35 eV. This work offers a practical approach towards synthesizing efficient and stable OER catalysts. Full article

High-performance hydrogen gas sensors have gained considerable interest for their crucial function in reducing H₂ explosion risk. Although MoS₂ has good potential for chemical sensing, its application in hydrogen detection at room temperature is limited by slow response and incomplete recovery. In this work, Pd-doped MoS₂ thin films are deposited on a Si substrate, forming Pd-doped MoS₂/Si heterojunctions via magnetron co-sputtering. The incorporation of Pd nanoparticles significantly enhances the catalytic activity for hydrogen adsorption and facilitates more efficient electron transfer. Owing to its distinct structural characteristics and sharp interface properties, the fabricated Pd-doped MoS₂/Si heterojunction device exhibits excellent H₂ sensing performance under room temperature conditions. The gas sensor device achieves an impressive sensing response of ~6.4 × 10³% under 10,000 ppm H₂ concentration, representing a 110% improvement compared to pristine MoS₂. Furthermore, the fabricated heterojunction device demonstrates rapid response and recovery times (24.6/12.2 s), excellent repeatability, strong humidity resistance, and a ppb-level detection limit. These results demonstrate the promising application prospects of Pd-doped MoS₂/Si heterojunctions in the development of advanced gas sensing devices. 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

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

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

The commercialization of proton-conducting fuel cells (PCFCs) is hindered by the limited electroactivity and durability of cathodes at intermediate temperatures ranging from 400 to 700 °C, a challenge exacerbated by an insufficient understanding of high-entropy perovskite (HEP) materials for oxygen reduction reaction (ORR) optimization. This study introduces an yttrium-doped HEP to address these limitations. A comparative analysis of Ce_0.2−xY_xBa_0.2Sr_0.2La_0.2Ca_0.2CoO_3−δ (x = 0, 0.2; designated as CBSLCC and YBSLCC) revealed that yttrium doping enhanced the ORR activity, reduced the thermal expansion coefficient (19.9 × 10⁻⁶ K⁻¹, 30–900 °C), and improved the thermomechanical compatibility with the BaZr_0.1Ce_0.7Y_0.1Yb_0.1O_3−δ electrolytes. Electrochemical testing demonstrated a peak power density equal to 586 mW cm⁻² at 700 °C, with a polarization resistance equaling 0.3 Ω cm². Yttrium-induced lattice distortion promotes proton adsorption while suppressing detrimental Co spin-state transitions. These findings advance the development of durable, high-efficiency PCFC cathodes, offering immediate applications in clean energy systems, particularly for distributed power generation. Full article

The inferior electrical conductivity and elevated hardness of AgSnO₂ electrical contact materials have impeded their development. To investigate the effects of Co, Bi, and La doping on the stability and electrical properties of AgSnO₂, this study established interfacial models of doped AgSnO₂ based on first-principles calculations initiated from the atomic structures of constituent materials, subsequently computing electronic structure parameters. The results indicate that doping effectively enhances the interfacial stability and bonding strength of AgSnO₂ and thereby predicted improved electrical contact performance. Doped SnO₂ powders were prepared experimentally using the sol–gel method, and AgSnO₂ contacts were fabricated using high-energy ball milling and powder metallurgy. Testing of wettability and electrical contact properties revealed reductions in arc energy, arcing time, contact resistance, and welding force post-doping. Three-dimensional profilometry and scanning electron microscopy (SEM) were employed to characterize electrical contact surfaces, elucidating the arc erosion mechanism of AgSnO₂ contact materials. Among the doped variants, La-doped electrical contact materials exhibited optimal performance (the lowest interfacial energy was 1.383 eV/Ų and wetting angle was 75.6°). The mutual validation of experiments and simulations confirms the feasibility of the theoretical calculation method. This study provides a novel theoretical method for enhancing the performance of AgSnO₂ electrical contact materials. Full article

Transition-metal and rare-earth element co-doped ZnO nanoparticles have attracted significant attention due to their potential applications in spintronics and optoelectronics. In this study, Zn_0.95Co_0.01EuxO (x = 0.01–0.05) nanoparticles were synthesized using the sol–gel technique. The estimated stress, strain, and crystallite sizes of the synthesized Co/Eu co-doped ZnO nanoparticles were calculated using the Williamson–Hall method, and their electron spin resonance (ESR) properties were investigated to examine the effect on their magnetic and structural properties. X-ray diffraction (XRD) analysis confirmed the presence of a single-phase structure. Surface morphology, elemental composition, crystal quality, defect types, density, and magnetic behavior were characterized using scanning electron microscope (SEM), electron-dispersive spectroscopy (EDS), and ESR techniques, respectively. The effect of Eu concentration on the linewidth (ΔBpp) and g-factor in the ESR spectra was studied. By correlating ESR results with the obtained structural properties, room-temperature ferromagnetic behavior was identified. Full article

Fibrate pharmaceuticals (fibrates), as a widespread class of emerging contaminants, pose potential risks to both ecological systems and human health. The photocatalytic system based on nitrogen (N) and fluorine (F) co-doped TiO₂ nanotube arrays (NF-TNAs) provides a renewable solution for fibrate pharmaceutical removal from water, powered by inexhaustible sunlight. In this study, the degradation of two typical fibrates, i.e., bezafibrate (BZF) and ciprofibrate (CPF), under simulated sunlight irradiation through NF-TNAs were investigated. The photocatalytic degradation of BZF/CPF was achieved through combined radical and non-radical oxidation processes, while the generation and reaction mechanisms of associated reactive oxygen species (ROS) were examined. Electron paramagnetic resonance detection and quenching tests confirmed the existence of h⁺, •OH, O₂^•−, and ¹O₂, with O₂^•− playing the predominant role. The transformation products (TPs) of BZF/CPF were identified through high-resolution mass spectrometry analysis combined with quantum chemical calculations to elucidate the degradation pathways. The influence of co-existing ions and typical natural organic matters (NOM) on BZF/CPF degradation were also tested. Eventually, the ecological risk of BZF/CPF transformation products was assessed through quantitative structure–activity relationship (QSAR) modeling, and the results showed that the proposed photocatalytic system can largely alleviate fibrate toxicity. 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