Stable Structure Research Articles

Regulating emulsion properties through tannin acid-mediated gelatin/cellulose nanocrystal complexes: From low-oil emulsion to high internal phase emulsion gel for 3D printing

In this study, a stabilized low-oil emulsion and high internal phase emulsion gels (HIPE gels) integrated preparation method is proposed. Highly stable low-oil emulsions, prepared using tight ternary complexes formed by incorporating tannic acid (TA) into gelatin/cellulose nanocrystals (GLT/CNC) complexes mainly through strengthening hydrogen-bonding interaction. The subsequent heating-centrifugation process was used to enable the conversion of GLT/CNC/TA stabilized low-oil emulsions to stabilized HIPE gels, and systematically investigated the regulation of emulsion properties by TA concentrations. The ternary complexes formed by appropriate concentration of TA (0.6 %) can form stable low-oil emulsions with smallest average particle (36.1 ± 0.25 μm) size and best rheological properties, while the rheological properties of HIPE gels were similarly regulated by the TA concentration (0 %, 0.2 %, 0.6 %, 1.0 %, 1.2 %). Heating induced flocculation of low-oil emulsions without causing demulsification, allowed for the subsequent centrifugation to yield stable HIPE gels, significantly superior to the GLT/CNC/TA-stabilized HIPE gels prepared by conventional methods that typically exhibit thermal instability. TA effectively promoted the interfacial adsorption of GLT/CNC and tight stacking of oil droplets to build a more stable network structure in the continuous phase. HIPE gels with 0.6 % TA demonstrated excellent 3D printability with optimal dimensional resolution and surface quality, presenting a novel strategy for HIPE gel preparation and versatile emulsion applications.

The effect of entropy on the structure and aqueous leaching resistance of nano monazite-type phosphates

Monazite, with its unique chemical composition and stable crystal structure, shows significant potential for immobilizing high-level radioactive waste. In this study, a series of monazite ceramics were synthesized to study the effect of entropy change on their structure and aqueous durability. The synthesized ceramics exhibit a monoclinic structure (P21/n), with an average grain size below 80 nm. MCC-1 leaching tests reveal that the normalized leaching rate decreases over time but increases with higher entropy. The five-element high-entropy ceramics have an average leaching rate of 4.2 × 10⁻³ g·m⁻2 d⁻1. Notably, the higher leaching rate in high-entropy nanocrystalline monazites is likely attributed to the reduced grain size. The presence of numerous grain boundaries tends to mitigate the precipitation inhibition effect typically associated with high-entropy ceramics. These findings offer insights into the role of entropy and grain size in ceramic materials for radioactive waste immobilization.

Organic molecular intercalation regulated hydrated vanadate cathodes with improved electrochemical properties and fast kinetics for aqueous zinc-ion batteries

Due to the large hydrated zinc ion radius resulting from the stable solvation structure with six water molecules in electrolyte, the interlayer spacing of most vanadium-based materials fails to meet the requirements for efficient insertion and extraction of Zn2+. Therefore, it is crucial to optimize and reconstruct the VO layer structure in order to achieve rapid and stable zinc storage. In this paper, composites of phenylalanine methyl ester (PM) inserted hydrated V2O5 (PMVO) are prepared using a one-step hydrothermal method. With the increase of PM insertion, the electrochemical properties initially exhibit enhancement followed by subsequent decline. Notably, PMVO-1.6 presents exceptional electrochemical performance, including a high capacity of 464 mAh g−1 at 0.1 A g−1, excellent rate capability with 220 mAh g−1 at 7 A g−1, and superior cycling stability with 97.5 % capacity retention after 1000 cycles at 4 A g−1. The incorporation of PM not only serves as stable structural pillars, but also reduces the solubilization of vanadium, facilitates the diffusion kinetics of hydrated zinc ions, and enhances the surface pseudo-capacitance effect.

Molecular simulation and experimental understanding of piperazine-promoted 2-cyclopentylaminoethanol for energy-efficient carbon capture

With the serious climate change and carbon emissions issues facing the world, it is becoming increasingly important to find effective methods to reduce the post-combustion CO2 concentrations. Piperazine −enhanced aqueous amine solvents are still being developed due to the technology is more applicable to large −scale industry. However, the sustainability of the CO2 capture process is still hindered by high energy consumption and amine losses. To tackle this issue, a novel secondary amine, 2-cyclopentylaminoethanol, was synthesized from a primary amine, monoethanolamine. It has a more stable structure than monoethanolamine and was further activated by piperazine. Its effectiveness was compared with piperazine-enhanced N-methyldiethanolamine, N-methyldiethanolamine/triethylenediamine, and 2-amino-2-methyl-1-propanol. The experimental results showed that 2-cyclopentylaminoethanol/piperazine presents the fastest CO2 mass transfer rate, the largest CO2 cyclic capacity and a lower latent heat. The regeneration energy consumption of the absorbent is approximately 2.44 GJ/ton CO2, which is approximately 37.45% lower than that of 30 wt% monoethanolamine solvent. The results are in accordance with the findings of a laboratory-scale pilot plant study, which demonstrated an average reduction of 35.3% in energy consumption. Molecular simulations have revealed that 2-cyclopentylaminoethanol exhibits the lowest energy barrier for reacting with CO2, rendering it more conducive to CO2 reaction. The intermolecular interactions indicate that the hydrogen bonding in the solution after monoethanolamine reacts with CO₂ becomes more pronounced, coupled with a higher energy barrier. Consequently, a greater amount of energy is required during desorption. It can be inferred that 2-cyclopentylaminoethanol/piperazine is a promising energy-efficient and stable absorbent for post-combustion CO2 capture.

Optimal balance of organic detritus and feed for fish growth and water quality improvement through regulating nutrients cycling

In order to explore the effects of different feed composition on the nutrient level and microbial loop structure in aquaculture ponds, a field simulation experiment in aquaculture ponds was conducted by adding different proportions (0%, 20%, 40% and 60%) of bagasse to fish feed for combined feeding. The addition of bagasse significantly reduced the levels of various forms of nitrogen and phosphorus in the water, especially with the addition of 60% bagasse. In the treatments without addition and with 20% bagasse added, nitrogen and phosphorus levels remained relatively high, which should be attributed to the decomposition of feed and the release of sediment, ultimately stimulating the abundant reproduction of algae. Bacterial growth was limited due to insufficient supply of organic carbon, and the growth of fish relied more on the components of the feed. With the addition of 60% bagasse, the high organic carbon and low nitrogen and phosphorus levels could not support the growth of phytoplankton, bacteria, and zooplankton. It is inferred that organic carbon may be more degraded into carbon dioxide, ultimately limiting the growth of fish. Adding 40% bagasse achieved a balanced level of carbon, nitrogen, and phosphorus, establishing a healthy and stable microbial loop structure (including phytoplankton, bacteria, and zooplankton). Most nutrients were converted into plankton, which then became natural food for fish, ensuring complete nutrient utilization. This is beneficial for both water quality improvement and fish reproduction. Therefore, adding a moderate proportion of bagasse to the feed can maximize the effects of water quality improvement, fish reproduction, and even the quality of fish meat.

Preparation, characterization, and mechanism of swelling and Cu2+ adsorption by alginate-based beads enhanced with Huangshui polysaccharides

As biomass resources, Huangshui (HS) is a high-yield by-product from the traditional solid-state fermentation of Chinese Baijiu. This study aims to sustainably utilize crude HS polysaccharide (cHSP) to prepare alginate-based beads for promoting Cu2⁺ adsorption in the wastewater and explore the relative mechanism. Sodium alginate/Fe3O4 (Mag-SA) beads were synthesized via Ca2+-induced crosslinking, while Mag-SA-cHSP beads were created by immobilizing cHSP into Mag-SA matrix. The chemical structure, physical properties, and morphology of the beads were analyzed using FTIR, SEM-EDS, XRD, VSM, TGA, Zetasizer, and XPS, respectively. The swelling performance, adsorption ability, kinetic and thermodynamic characteristics, etc. were conducted to better elucidate the mechanism of Cu2⁺ adsorption enhancement by cHSP. Results showed that 1.0 wt% cHSP addition provided a stable three-dimensional structure and enhanced thermal stability, swelling performance, and adsorption ability. The swelling ratio increased from 75.29 g/g to 86.56 g/g after cHSP incorporated into the beads, which was driven by water diffusion and chain relaxation. The Cu2+ adsorption capacity improved from 59.10 mg/g to 67.89 mg/g after cHSP embedded into the beads, which involved ion-exchange, chelation, and electrostatic interaction. Additionally, the beads retained 66%–71% of their initial adsorption capacities after four adsorption-desorption cycles, indicating the possibility of repeated use to reducing costs. This work presents a novel approach to enhancing the utilization value of Huangshui and developing a reusable and efficient material for heavy metal ion removal from wastewater in an eco-friendly manner.

Structural stability, optoelectronic, thermoelectric, and elastic characteristics of X2ScBiO6 (X= Mg, Ca, and Ba) double perovskites for energy harvesting: First-principles analysis

Double perovskites have emerged as a potential new material for optoelectronic and thermoelectric applications. We explored structural, electronic, optical, thermoelectric, and elastic properties of double oxides perovskite, X2ScBiO6 (X = Mg, Ca, and Ba) through density functional theory (DFT). The most stable structure, according to the optimized structural parameters, is a cubic Fm3m (225) symmetry with a nonmagnetic (NM) state. We have utilized TB-mBJ to estimate the band structure and density of states. The semiconductor nature is predicted with indirect bandgap values of 1.90 eV, 1.39 eV, and 1.11 eV for Mg2ScBiO6, Ca2ScBiO6, and Ba2ScBiO6, respectively. Notable optical responses such as higher absorption (>105 cm−1) and low reflectivity for X2ScBiO6 suggest appropriate candidates for optoelectronic device applications. The efficient thermoelectric order has been investigated under semiclassical Boltzmann theory and constant relaxation time approximation as implemented in the BoltzTraP (BT) code. Several parameters, such as the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit, have been calculated. The ductile character of the X2ScBiO6 (X = Mg, Ca, and Ba) compounds is further supported by the elastic properties. Consequently, the results show that the compounds investigated could be good alternatives for thermoelectric and photovoltaic applications.

Wafer scale and substrate-agnostic growth of MoS2 nanowalls for efficient electrocatalytic hydrogen generation in acidic and alkaline media

Emerging as a promising alternative to expensive platinum-based catalysts for electrocatalytic hydrogen evolution reaction (HER), molybdenum disulfide (MoS2) stands out for its favourable thermodynamic properties. However, the catalytic activity of MoS2 is mostly confined to its edges while the basal plane remains inactive, limiting practical applicability. Fabrication of stable MoS2 structures with enhanced active sites on a given surface area still remains a complex task. Here we introduce a substrate-agnostic, metal-organic chemical vapour deposition (MOCVD) method for large-area 3D dendritic nanostructures of 2D MoS2, termed as “MoS2 nanowalls”. Using scanning and transmission electron microscopy (SEM/TEM), we elucidate the growth mechanism of the MoS2 nanowalls and their branched dendritic structure. Even subjected to extreme pH environments (0 and 14) during the HER, the grown MoS2 nanowalls show remarkable stability even after >170 hours of continuous operation and exhibit excellent catalytic activity with 10 mAcm−2 current density achievable by applying low overpotentials (309±2 mV at pH = 0 and 272±2 mV at pH = 14). The presented large-area growth method for inexpensive MoS2 nanowall based catalyst can pave the way for practical applications of water electrolysis cells operating at low voltages (≤1.5 V).

High-fidelity transfer of helical phase via hyper-Raman scattering in a monolayer graphene

Graphene is a fascinating two-dimensional optical material with a unique electronic band structure and a giant optical nonlinearity under the action of a strong magnetic field. Here we propose a scheme to transfer helical phase of the orbital angular momentum (OAM) light via hyper-Raman scattering in a monolayer graphene assisted by a magnetic field. Due to the unique electronic properties and selection rules near the Dirac point, it is found that high-fidelity transfer of phase structure and, in particular, of OAM from a pump field to the Raman field generated in a hyper-Raman scattering process occurs under the resonance condition. Interestingly, the obtained results allow us to control the intensity of Raman field with stable phase structure by varying the intensities of two pump fields. Hereby, the mechanism of efficient generation and manipulation of OAM Raman field may have exciting potential applications in the generation of short-wavelength coherent radiation, conversion of frequency as well as nonlinear spectroscopy in graphene materials.

Highly Stable Ni-B/Honeycomb-Structural Al2O3 Catalysts for Dry Reforming of Methane.

Two-component catalysts have garnered significant attention in the field of catalysis due to their ability to inhibit Ni sintering. In the present work, honeycomb-structuralstructured Al2O3-supported Ni and B were prepared to enhance coke tolerance during dry reforming of methane (DRM). Transmission electron microscopy (TEM) results revealed that the average particle sizes on Ni/Al2O3 and Ni-0.16B/Al2O3 were 7.6 nm and 4.2 nm, respectively, indicating that B can effectively inhibit Ni sintering. After a 100-hour reaction, the conversion of CH4 and CO2 on Ni/Al2O3 decreased by approximately 5 %, whereas on Ni-0.16B/Al2O3, there was no significant decrease in CH4 and CO2 conversion, with values of approximately 81.6 % and 87.2 %, respectively. In situ DRIFT spectra demonstrated that Ni-0.16B/Al2O3 enhanced the activation of CO2, thus improving the catalyst's stability. A Langmuir-Hinshelwood-Hougen-Watson (LHHW) model was developed for intrinsic kinetics, and the resulting kinetic expressions were well-fitted fit to the experimental data, with R2 values exceeding 0.9. ActivationThe activation energies were also calculated. The outstanding stability of Ni-0.16B/Al2O3 can be attributed to its stable honeycomb structure and B's ability to significantly inhibit Ni sintering, reduce catalyst particle size, and enhance coke tolerance.

Preparation of solid alkali activator for geopolymer synthesis using vanadium-bearing shale tailing

The vanadium-bearing shale tailing (VST) with large reserves pollutes the environment and urgently needs to be utilized as a resource. Due to its main component being silica, VST has great potential as a raw material for geopolymer. Therefore, this study uses VST to prepare the solid alkali activator (SAA) by thermochemical methods. Analysis show that the temperature and NaOH dosage of thermochemical reaction significantly affect the alkaline activation effect of SAA. Temperature affects the silicate content and the amount of NaOH affects the soluble silicate content in SAA. When the reaction temperature is high (such as above 900 ℃) and the amount of sodium hydroxide is low (such as the mass ratio of sodium hydroxide to VST is 0.6), quartz almost transforms into silicates, but the silicates have a stable cyclic chemical structure and are difficult to dissolve during the geopolymerization reaction. When the reaction temperature is low (such as less than 700 ℃) and the amount of sodium hydroxide is high (such as the mass ratio of sodium hydroxide to VST is 0.9), quartz in VST is difficult to fully convert into silicates, there are unreacted quartz and sodium hydroxide in SAA, and SAA has poor alkaline activation performance. The optimal synthesis process conditions for SAA are as follows: synthesis temperature is 900 °C and the mass ratio of sodium hydroxide to VST is 0.95. The main silicate components of SAA are Na2SiO3 and Na15.6Ca3.8Si12O36. During the synthesis of one-part geopolymer (OPG), Na2SiO3 dissolution generates a strong alkaline reaction environment and provides active silicon-oxygen tetrahedron monomers or oligomers, Na15.6Ca3.8Si12O36 is bonded with geopolymer gel structure by stable cyclic silicate structure, which makes OPG have a compact integrated structure. When the mass ratio of SAA to MK is 1:1.3, the 7-day compressive strength of the prepared OPG is about 49 MPa, SAA has the potential as a substitute for commercial sodium silicate to prepare geopolymers.

"Water-in-Salt" Electrolyte Suppressed MnVOPO4·2H2O Cathode Dissolution for Stable High-Voltage Platform and Cycling Performance for Aqueous Zinc Metal Battery.

Vanadium-based materials have the advantages of abundant valence states and stable structures, having great application potential as cathode materials in metal-ion batteries. However, their low voltage and vanadium dissolution in traditional water-based electrolytes greatly limit their application and development in aqueous zinc metal batteries (AZMBs). Herein, phosphate- and vanadium-based cathode materials (MnVOPO4·2H2O) with stacked layers and few defects were prepared via a condensation reflux method and then combined with a high-concentration electrolyte (21 m LiTFSI + 1 M Zn(CF3SO3)2) to address these limitations. The specific capacity and cycle stability accompanying the stable high voltage of 1.39 V were significantly enhanced compared with those for the traditional electrolyte of 3 M Zn(CF3SO3)2, benefiting from the suppressed vanadium dissolution. The cathode materials of MnVOPO4·2H2O achieved a high specific capacity of 152 mAh g-1 at 0.2 A g-1, with a retention rate of 86% after 100 cycles for AZMBs. A high energy density of 211.78 Wh kg-1 was also achieved. This strategy could illuminate the significance of electrolyte modification and provide potential high-voltage cathode materials for AZMBs and other rechargeable batteries.

Development of high flux photocatalytic agcl-cooh-mwcnt/pes ultrafiltration membranes for enhanced waste water treatment and fouling mitigation

A structurally stable AgCl-COOH MWCNT/PES composite membrane was designed and fabricated by combining phase conversion and post-treatment techniques, which can solve the serious membrane fouling in industrial wastewater treatment. The carboxylation of MWCNTs not only enhanced their dispersion but also facilitated their binding with silver chloride, resulting in a stable composite structure that significantly improved contaminant degradation capabilities. The post-treatment technique increased the membrane’s water purification flux by 150 % (reaching 520 L·m2·h−1·bar−1) while maintaining a high BSA retention rate of 95 %. Additionally, the composite membrane demonstrated excellent photocatalytic antifouling properties, with a flux recovery rate of 91.8 % under UV irradiation, and exhibited more than 99 % inhibition of Escherichia coli. This method provides a scalable solution for enhancing the performance of PES membranes in wastewater treatment applications.

Effect of extracorporeal shock wave therapy on the microbial community in burn scars: retrospective case-control study.

The effectiveness of extracorporeal shock wave therapy (ESWT) has been demonstrated in various medical fields, including burn medicine. It promotes wound healing, improves blood flow, and modulates the inflammatory responses. The recovery speed and outcomes of skin diseases are influenced by the skin microbiome; however, studies examining the effects of specific treatments on the skin microbiome are lacking. This study investigated the impact of ESWT on the skin microbiome of burn patients, focusing on the microbial diversity and community structure within burn scars. In the retrospective case-control study, nineteen patients with burn scars were treated with ESWT, and changes in their skin microbiome were evaluated. ESWT was administered weekly for three months, and samples were collected from the ESWT-treated burn scars and untreated normal skin. Blood chemistry, and pain and itching scores were evaluated during sample collection. The collected samples were then subjected to 16S rRNA sequencing. Microbial community analysis was conducted using the QIIME2 and R packages. After ESWT, changes in alpha diversity indices were observed in burn scars. Faith phylogenetic diversity (P<0.05) and observed features (P<0.01) increased, whereas the evenness index decreased (P<0.01); no marked changes were noted in untreated skin. Beta diversity analysis showed stable microbial community structures in both the treated and untreated areas. A considerable increase in Micrococcus and Staphylococcus abundance was observed. Network analysis revealed a more open microbial network structure after ESWT, indicating adaptive changes in the microbial community. ESWT enhances microbial diversity and modifies microbial community structure in burn scars, promoting a more balanced and functionally supportive microbiome. ESWT aids in scar remodeling and positively influences skin microbiome dynamics, contributing to improved skin health and recovery.

Structural changes and in vitro bioaccessibility of CPP-febisgly complexes: Dependence on iron load

The effect of casein phosphopeptides (CPP) and ferrous bisglycinate (FebisGly) at different ratios (1:20, 1:10, and 1:5 w/w) on iron supplementation was investigated. The in vitro bioaccessibility, structural changes, antioxidant activity, and the effect of absorption inhibitors were also explored. The results demonstrated that CPP enhanced the bioaccessibility of FebisGly by 68.72 % ± 0.18 % and increased the β-sheet content from 21.60 % ± 0.23 % to 67.92 % ± 0.12 %, forming a stable secondary structure. The particle size distribution (PSD) and rheological analyses indicated that CPP significantly contributed to the formation of chelated irons, resulting in a uniform PSD and enhanced viscoelasticity. Moreover, it prolonged the gastric emptying time, reducing gastric irritation further. The carboxyl and amino groups in the CPP molecules participated in chelation reaction, improved the antioxidant activity, and competed with phytic acid, tannic acid, and cellulose for iron. Overall, these results laid a foundation for developing novel iron supplementation strategies.

Energy gap of conformational transition related with temperature for the NACore of α-synuclein.

Pathological aggregation of α-synuclein (α-syn) into amyloid fibrils is a major feature of Parkinson's disease (PD). The self-assembly of α-syn is mainly governed by a non-amyloid-β component core (NACore). However, the effects of concentrations and temperatures on their conformational transition remain unclear. To answer this question, we investigated the aggregation kinetics of NACore oligomers in silico by performing several independent all-atom molecular dynamics simulations. The simulation results show that tetramers are more prone to form β-sheets at 300 K than dimers and octamers. We also found that the NACore oligomers had higher β-sheet and β-barrel contents at 310 K. The inter-chain hydrophobic interactions, the backbone hydrogen bonding, the residue-residue interactions between V70-V77 as well as V77-V77 play important roles in the aggregation tendency of NACore octamers at 310 K. Interestingly, the energy gap analysis revealed that the conformational transition of NACore oligomers from intermediate states (β-barrel conformation) to stable structures (β-sheet layers) was dependent on the temperatures. In short, our study provides insight into the kinetic and thermodynamic mechanisms of the conformational transition of NACore at different concentrations and temperatures, contributing to a better understanding of the aggregation process of α-syn in Parkinson's disease.

Carbon dioxide storage and separation using Ca-decorated C48B12 fullerene: A DFT study

This study examines the ability of Ca-decorated C48B12 fullerene (Ca/C48B12) to adsorb and store carbon dioxide (CO2) molecules through density functional theory calculations. The most stable structure of the Ca/C48B12 is achivedby placing a Ca atom on the center of each C4B2 ring. To address the issue of clustering, six Ca atoms were favourably decorated on the C48B12 fullerene. Additionally, up to five CO2 molecules can be adsorbed on each decorated Ca atom, with an average adsorption energy of −0.44 eV and a gravimetric density of 58 %. Furthermore, the Ca/C48B12 fullerene exhibits high selectivity in separating CO2 from natural gas mixtures containing CO2/H2, CO2/N2, and CO2/CH4. These findings suggest that Ca/C48B12 fullerene holds potential as an effective solution for CO2 storage and separation in real-world applications.

SrCoO3-based perovskites with enhanced electrochemical performance through structural tailoring induced by B-site substitution

The progression of supercapacitor technology hinges on the discovery of high-performance electrode materials to enhance energy storage. SrCoO3-δ perovskite holds considerable promise potential as an anion intercalation electrode material. To elucidate the structural and electrochemical performance modulation rules of SrCoO3-based perovskites, this study synthesized SrCo0.875M0.125O3-δ (M = Ti, Ta, Nb, Fe) perovskites with different B-site ion substitutions. The structural tailoring induced by B-site substitution were thoroughly investigated alongside their corresponding electrochemical performance. Notably, SrCo0.875Ti0.125O3-δ exhibited a simple cubic structure, while the other samples displayed a tetragonal structure. Additionally, SrCo0.875Fe0.125O3-δ displayed numerous oxygen vacancies and significant distortion in the [CoO6] octahedron, which is attributed to the lower valence state of Fe. At a current density of 1 A g−1, the specific capacities of SrCo0.875M0.125O3-δ (M = Nb, Ti, Fe, Ta) perovskites were 984.43, 853.33, 503.53, and 452.00C/g, respectively. SrCo0.875Nb0.125O3-δ demonstrated the highest specific capacity and capacity retention rate across various current density, owing to its relatively stable structure with appropriate oxygen vacancies and multivalent state changes of Nb. In contrast, SrCo0.875Fe0.125O3-δ, with excessive oxygen vacancies and severe structural distortions, exhibited restricted electrochemical performance, particularly at higher current densities. Integrating structural and performance analysis, this work proposes an optimization strategy for the electrochemical performance of SrCoO3-δ-based perovskite electrode materials, emphasizing the importance of tailoring multivalent B-site elements to achieve a stable perovskite structure with appropriate oxygen vacancies.

First-principles study of the electronic, optical adsorption, and photocatalytic water-splitting properties of a strain-tuned SiC/WS2 heterojunction

Heterojunction is widely acknowledged as a potent strategy as an effective means for achieving quality electronic, optical adsorption, and photocatalytic water-splitting properties. Strain also can regulate these properties effectively. In this study, we have fabricated and studied a heterojunction comprised SiC and WS2. Utilizing a first-principles method, we systematically investigated the SiC/WS2 heterojunction's structure, stability, electronic, and optical properties, as well as its photocatalytic water splitting characteristics under strain engineering. Our calculations reveal that the SiC/WS2 heterojunction is a type-II heterostructure with two stable structures, which exhibits a direct bandgap and well performance in the visible light region, facilitating efficient separation of photogenerated electron-hole pairs. We have explored and discussed the impacts of biaxial strain on the various properties. The bandgaps of System-A and B are 1.778 eV and 1.820 eV, respectively, without strain. Under strain from −6% to 10%, they initially rise, peak at 1.858 eV and 1.899 eV respectively at −2% strain, then decline. Without strain, effective mass mh/me for both structures are 1.642 and 1.673. Under positive strain, they increase, decrease, then increase again, peaking at 6% with 2.116 and 2.260. At −2% strain, values drop to 0.901 and 0.910 for A and B, respectively. Our calculations also demonstrate that the SiC/WS2 heterostructure qualifies as a promising photocatalytic material, fulfilling the criteria for water splitting under strain conditions of −4%, −2%, and 0%. And the heterojunction with System-B under −4% strain has the optimal performance in photocatalytic water splitting. At a strain of −4%, System-B achieves the maximum η′STH of 16.91%. In conclusion, our study not only offers fundamental insights into the utilization of SiC/WS2 heterojunctions for photocatalytic water splitting, but also provides the foundational design principles of heterojunctions.

Negative effect of lanthanum tungstate on the mechanical properties of W-La2O3 alloys

With the rapid development of the photovoltaic industry, tungsten alloys have been selected to replace the high‑carbon steel to fabricate the busbars for diamond wire saws due to their superior mechanical properties, and the La2O3 doped tungsten alloy has been widely used. However, the yield of eligible W alloy wires is not very high due to serious wire breakage problems during the production process, especially in the solid-liquid mixing route. To discover the possible reason, the commonly produced lanthanum tungstate (La30W17O96) in the solid-liquid mixing route has been systematically studied in the work, and its possible influence on the mechanical properties is also explored. It is found that the La30W17O96 leads to the formation of brittle second phases at grain boundaries (GBs), which weakens the intergranular bonding, resulting in a significant decrease in the compressive strength of tungsten alloys, manifested as intergranular fracture. Transmission electron microscopy (TEM) analysis reveals that these second phases are consisted of polycrystalline La6W2O15, La2W3O12 and amorphous states, and the La30W17O96 can decompose into a more stable structure during sintering. This work highlights the destructive effect of La30W17O96 on the intrinsic properties of tungsten alloys and provides a new perspective for solving the problem of tungsten wire breakage.