Next Materials最新文献

{"title":"Comprehensive DFT analysis of Cr-based XCrH3 (X = Li, K, Cs) metal hydride perovskites: Unveiling multifaceted properties and hydrogen storage potential","authors":"Muhammad Mubeen Parvaiz ,&nbsp;Adnan Khalil ,&nbsp;Abdul Hannan ,&nbsp;Muhammad Bilal Tahir ,&nbsp;Mohammed A. Assiri ,&nbsp;Muhammad Rafique","doi":"10.1016/j.nxmate.2025.100559","DOIUrl":"10.1016/j.nxmate.2025.100559","url":null,"abstract":"<div><div>This study explores the potential of perovskite hydrides XCrH₃ (X = Li, K, Cs) for hydrogen storage materials using density functional theory (DFT). The lattice constants are calculated as 3.35, 3.73, and 4.03 Å for LiCrH₃, KCrH₃, and CsCrH₃, respectively. All materials exhibit half-metallic nature and spin polarized band structure reveals magnetic nature. Mechanical properties shows that all compounds are in good agreement with Born stability criteria and are found to be anisotropic in nature. Formation energies are calculated as −4.139, −3.881, −3.536 eV/atom, and Gravimetric hydrogen storage capacities are found 4.38, 3.11, 1.58 % for LiCrH₃, KCrH₃, and CsCrH₃, respectively. Thermodynamic properties, including phonon dispersion, enthalpy, entropy, free energy, and heat capacity, are calculated. The optical properties including dielectric function, absorption, and refractive index are calculated. The volumetric hydrogen density and desorption temperature is calculated for all compounds. This study provides a theoretical foundation for further research into these materials for hydrogen storage applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100559"},"PeriodicalIF":0.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143478791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reinforcing carbon nanotubes (CNT) into aluminum powder matrix as a nanocomposite coating with enhanced properties","authors":"Samuchsash Swargo ,&nbsp;Sobahan Mia","doi":"10.1016/j.nxmate.2025.100551","DOIUrl":"10.1016/j.nxmate.2025.100551","url":null,"abstract":"<div><div>In recent times, the rise of carbon nanotube is something that easily catches our eyes. Modern researches are more and more getting focused about the research of carbon nanotube related materials. Nowadays, state-of-the-art material is metal matrix composite where carbon nanotube is used as reinforcements. This is one such investigation to find the possible outcomes of incorporating carbon nanotubes (CNTs) in aluminum powder to form a metal matrix composite and apply that as a coating over a sample to observe the enhancement of physical and morphological properties and wear and tear resistance. This study drags attention towards formulating an effective procedure to uniformly disperse CNTs into aluminum powder matrix and then apply them as a coating to determine the properties of the coating. The results indicate that CNT-reinforced aluminum coatings have an improved corrosion resistance and enhanced mechanical strength of the sample. The composite coating exhibited a tensile strength of 90.8 MPa and flexural strength of 44.8 N-mm for coated samples experiencing an increase of 8.48 % and 5.66 % respectively from uncoated samples. The corrosion resistance of the coated sample increased by 49 % on average in four different acidic media compared to uncoated samples. Moreover, the findings of the research suggest that the incorporation of CNT into aluminum powder increases surface roughness, impact resistance, fracture toughness and structural properties of the matrix. Finally, it can be said that the findings contribute to the growing knowledge on CNT-reinforced metal matrix composites and their potential to revolutionize the materials landscape in aerospace applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100551"},"PeriodicalIF":0.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Malic acid as an organic linker for attaching Ag NPs to Fe3O4 nanoclusters: Synergistic enhancement of antimicrobial and antioxidant activities","authors":"Fatima E. Alzhrani ,&nbsp;Munazza Gull ,&nbsp;Amna N. Khan ,&nbsp;M. Aslam ,&nbsp;Wafa A. Bawazir ,&nbsp;Noor M. Bataweel ,&nbsp;Ahmed M. Al-hejin ,&nbsp;A. Hameed ,&nbsp;M. Tahir Soomro","doi":"10.1016/j.nxmate.2025.100542","DOIUrl":"10.1016/j.nxmate.2025.100542","url":null,"abstract":"<div><div>The study presents a simple and user-friendly one-pot method for fabricating Ag@Fe₃O₄ nanoclusters (NCs) and demonstrates their superior antimicrobial and antioxidant activity. In contrast, Ag NPs and Fe₂O₃ NPs synthesized with ascorbic acid as a reducing agent showed no antimicrobial effectiveness. The fabrication process of Ag@Fe₃O₄ NCs involved linking Ag NPs to Fe₃O₄ NCs by hydrolyzing FeCl₃ to Fe(OH)₃ with NaOH, reducing Fe(OH)₃ to Fe(OH)₂ using malic acid, and then oxidizing Fe(OH)₂ with AgNO₃. In the colloidal solution, malate ions from malic acid served as linkers, connecting Ag NPs to Fe₃O₄ NCs through surface interactions. FESEM images showed smaller spherical Ag NPs attached to clusters of square-shaped Fe₃O₄ particles, while FTIR analysis confirmed the presence of malate ions in the colloidal solution. The antimicrobial activity was assessed against Gram-positive bacteria (<em>B. cereus</em>, MRSA), Gram-negative bacteria (<em>E. coli</em>, <em>P. aeruginosa</em>, <em>S. liquefaciens</em>), and yeasts (<em>C. albicans</em>, <em>C. tropicalis</em>), showing that Ag@Fe₃O₄ NCs effectively eliminated both bacteria and fungi. MIC and growth curve investigations showed that even at very low concentrations, the individual components of Ag@Fe₃O₄ NCs (Ag NPs and Fe₃O₄ NCs) effectively synergize to inhibit bacterial growth. Additionally, the DPPH assay revealed that the antioxidant efficacy of Ag@Fe₃O₄ NCs was also enhanced through this synergistic interaction. This combined effect is attributed to the external force exerted by Fe₃O₄ NCs on the membrane, disrupting the cell wall and facilitating the entry of Ag NPs into the cell interior. Therefore, attaching Ag NPs to Fe₃O₄ NCs in a colloidal solution represents a novel approach for optimizing both antimicrobial and antioxidant properties.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100542"},"PeriodicalIF":0.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT-based insights into Ca, Mg, and Cr-doped BaNpO₃ perovskites for advanced optoelectronic applications","authors":"Md. Ziaul Islam ,&nbsp;Mehedi Hasan ,&nbsp;Md. Ferdous Rahman ,&nbsp;Md. Meganur Rhaman","doi":"10.1016/j.nxmate.2025.100538","DOIUrl":"10.1016/j.nxmate.2025.100538","url":null,"abstract":"<div><div>Density functional theory and the generalized gradient approximation were employed to investigate the structural and optoelectronic properties of <span><math><mrow><msub><mrow><mi>Ba</mi></mrow><mrow><mn>0.875</mn></mrow></msub><msub><mrow><mi>A</mi></mrow><mrow><mn>0.125</mn></mrow></msub><mi>Np</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> (A = Ba, Ca, Mg, and Cr) perovskites. The calculated lattice parameters of <span><math><mrow><mi>BaNp</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> agree with previously calculated results and confirm the acceptability of these calculations. Electronic band structures and density of states analysis indicate a half-metallic nature across all variants. Optical property analysis reveals that Mg and Cr doping significantly enhance absorption in the infrared to ultraviolet regions, as well as reflectivity in low-energy ranges, suggesting their suitability for solar energy and electromagnetic shielding applications. These findings provide valuable insights into the potential of <span><math><mrow><mi>BaNp</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span>-based perovskites for advanced optoelectronic and energy-efficient technologies.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100538"},"PeriodicalIF":0.0,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent advances and challenges in single-atom catalysts for proton exchange membrane water electrolysis","authors":"Wei Xia,&nbsp;Jinyang Zhang,&nbsp;Guangyu Xu,&nbsp;Ting Jin,&nbsp;Qinglun Wang,&nbsp;Lifang Jiao","doi":"10.1016/j.nxmate.2025.100553","DOIUrl":"10.1016/j.nxmate.2025.100553","url":null,"abstract":"<div><div>Hydrogen energy represents a promising alternative to fossil fuels, with the potential to facilitate sustainable development in the future. Proton exchange membrane water electrolysis (PEMWE) technology can produce green hydrogen (H₂) at scale and with high purity, offering an environmentally benign solution. However, the advancement of PEMWE is currently restricted by challenges such as the sluggish kinetics of anode materials during the oxygen evolution reaction (OER) and high cost. Single-atom catalysts (SACs) possess high atomic utilization efficiency of loading metals with high mass activity, making them particularly promising applications in PEMWE. Additionally, the catalytic properties of SACs can be precisely tailored through specific interactions between the support and the active sites. This review elucidates the fundamental principles of OER and PEMWE, highlighting the unique advantages of SACs in the anodic reactions of PEMWE. Subsequently, we summarize recent research advances in the application of SACs within PEMWE and discuss essential characterization techniques for investigating the structure and mechanisms of SACs in OER. Finally, we provide a comprehensive overview of the current state of this field and outline prospective directions for future development.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100553"},"PeriodicalIF":0.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multiple active site metal-based catalysts for C-N coupling reactions and the beyond","authors":"Mingzheng Shao ,&nbsp;Yangbo Ma ,&nbsp;Yuecheng Xiong ,&nbsp;Liang Guo ,&nbsp;Yunhao Wang ,&nbsp;Guozhi Wang ,&nbsp;Fu Liu ,&nbsp;Fengkun Hao ,&nbsp;Xiang Meng ,&nbsp;Xintao Ma ,&nbsp;Zhanxi Fan","doi":"10.1016/j.nxmate.2025.100555","DOIUrl":"10.1016/j.nxmate.2025.100555","url":null,"abstract":"<div><div>Electrochemical C-N coupling reactions have resonated in the scientific community for the ability of integrating carbon sources and nitrogen sources to generate valuable industrial organonitrogen compounds under mild conditions, regarded as sustainable and green alternatives to defossilize conventional industrial processes. However, the low Faradaic efficiency and poor selectivity of C-N coupling reactions, arisen from obscure understanding of the complex multi-step reactions and competitive side reactions, hinder their practical applications. This highlights the demand for advanced catalysts with defined active sites. Metal-based catalysts with multiple active sites are promising due to their versatile active sites and synergistic effects between each component. This review outlines the underlying mechanisms and advanced detection methodologies essential for rational catalyst design. It examines key studies on metal-based catalysts with various active sites (T-T (Transition-Transition), T-P (Transition-P block), and P-P (P block-P block) combinations) and diverse feedstocks for reductive C-N coupling reactions. Additionally, it explores structural and electrochemical engineering strategies for single active site catalysts, applicable to multi-site catalysts. The review also covers mechanisms and current works in oxidative reactions. Finally, it addresses challenges and opportunities in designing metal-based catalysts with multiple active sites for C-N coupling reactions, aiming to enhance understanding and drive research towards industrial-scale carbon and nitrogen fixation.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100555"},"PeriodicalIF":0.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A review article on the photocatalytic degradation of atrazine by potential catalysts","authors":"Fawad Ahmad ,&nbsp;Sabeen Tahir ,&nbsp;Ayesha Wali ,&nbsp;Muhammad Imran Khan ,&nbsp;Abdallah Shanableh","doi":"10.1016/j.nxmate.2025.100534","DOIUrl":"10.1016/j.nxmate.2025.100534","url":null,"abstract":"<div><div>Atrazine, a persistent herbicide with endocrine-disrupting properties, poses significant environmental and health risks. Its widespread use and persistence in aquatic ecosystems necessitate effective remediation strategies. Photocatalytic degradation, a promising green technology, utilizes light energy to degrade pollutants into less harmful substances. This study systematically investigates the photocatalytic degradation of atrazine using a variety of photocatalysts, including TiO₂, boron-doped TiO₂, ZnIn₂S4-based catalysts, indole-3-acetic acid-montmorillonite clay composites, ZnO-based catalysts, ZnO/GO composites, Pd/ZnWO4 nanocomposites, and zinc-doped cadmium aluminum ferrite. Boron-doped TiO₂ achieved a degradation efficiency of 94.7 % within 180 min under visible light. The influence of key parameters such as catalyst concentration, pH, initial atrazine concentration, and light intensity on the degradation process was systematically examined. A novel aspect of this research lies in the comparative analysis of diverse photocatalysts, enabling the identification of optimal conditions for efficient atrazine removal. High-performance liquid chromatography (HPLC) and total organic carbon (TOC) analyses confirmed both primary degradation and mineralization of atrazine. The findings of this study offer valuable insights into the potential application of photocatalytic technology for the remediation of atrazine-contaminated water bodies. By optimizing reaction conditions and selecting suitable photocatalysts it is possible to achieve effective and sustainable removal of this persistent pollutant.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100534"},"PeriodicalIF":0.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stimulus-responsive antibacterial strategies for construction of anti-infection bone implants","authors":"Yimin Fu ,&nbsp;Min Zhu ,&nbsp;Ao Shi ,&nbsp;Bo Zhang ,&nbsp;Peng Xu","doi":"10.1016/j.nxmate.2025.100554","DOIUrl":"10.1016/j.nxmate.2025.100554","url":null,"abstract":"<div><div>Bone-related implantable hardware is expanding continuously in clinic along with growing geriatric population and orthopedic disorders and defects. Failures led by infections after implantation give rise of patient burdens physiologically and psychologically. Compared to regular debridement therapies, more and more studies have focused on stimuli-responsive smart strategies for construction of adaptively anti-infective bone implants in order to subdue current complication issues: microbial adhesion and its subsequent biofilm formation, antibiotic drug resistance and invalid bacterial elimination treatment. In this way, the implants themselves can response promptly to infection at the early infection stage. This review endeavors to summarize progresses of stimulus-responsive bone implants in the last decade from two aspects: exogenous physical factors (e.g., light, ultrasound, magnetism, and electricity) and endogenous bacterial metabolites (acid, enzymes, and ROS) as stimuli to initiate effective bactericidal effects and controlled medicine release. At the end of the article, current difficulties and future research orientations in developing anti-infective implants with high performances, long-term safety and stability are put forward.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100554"},"PeriodicalIF":0.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analytical modeling of Nusselt number and friction factor for honeycomb-shaped artificial roughness in solar air heater","authors":"Somar Rajeh Ghanem,&nbsp;Amit C. Bhosale","doi":"10.1016/j.nxmate.2025.100529","DOIUrl":"10.1016/j.nxmate.2025.100529","url":null,"abstract":"<div><div>This research paper investigates the impact of honeycomb-shaped roughness on the thermo-hydraulic performance parameter (THPP), Nusselt number (Nu), and friction factor (FF) in the solar air heater (SAH). The investigation employs computational fluid dynamics (CFD) analysis and experimental validations, focusing on Reynolds numbers (Re, 3000–21000) as the operational parameter. The study explores key design parameters, including relative roughness height (e/D, 0.03–0.05), relative roughness pitch (P/e, 8–12), and the angle of attack (Ø, 90˚ −120˚). Validation of CFD results against experimental findings reveals a maximum Mean Absolute Percentage Error (MAPE) of 8.3 % for the FF and 9.8 % for the Nu, indicating strong agreement between CFD simulations and experimental observations. Key findings include a maximum THPP of 1.7 achieved at an (P/e) of 10, (e/D) of 0.04, and (Ø) of 120˚ with Re of 6000. Additionally, a maximum Nu of 140.65 is attained at an(P/e) of 10, (e/D) of 0.04, (Ø) of 120˚, and Re of 21000. The highest FF of 0.039 is recorded at an (P/e) of 9, (e/D) of 0.05, and (Ø) of 120˚ at Re of 6000. Regression analysis is employed to establish correlations for FF and Nu as functions of (Re) and honeycomb-shaped roughness parameters. Comparisons between the developed equations and CFD results indicate MAPE of 6.1 % for the FF and 4.7 % for the Nu, affirming the accuracy and reliability of the correlations in predicting frictional and heat transfer properties of the system.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100529"},"PeriodicalIF":0.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-objective optimization of fused filament fabrication (FFF) parameters for rice husk reinforced PLA composites","authors":"Milind Patil ,&nbsp;Mugdha Dongre ,&nbsp;D.N. Raut ,&nbsp;Ajinkya Naik","doi":"10.1016/j.nxmate.2025.100540","DOIUrl":"10.1016/j.nxmate.2025.100540","url":null,"abstract":"<div><div>Fused Filament Fabrication (FFF) is a prominent additive manufacturing technique adept at creating intricate and dimensionally stable components. The integration of natural fillers, including rice husk fibers (RF), in polylactic acid (PLA) composites improves mechanical characteristics and sustainability. This study examines the influence of FFF process parameters and RF filler fraction on the mechanical characteristics of RF/PLA composites to identify the ideal printing conditions. RF/PLA composites were produced using melt mixing extrusion and FFF printing, incorporating RF loadings of 1.0 wt%, 3.0 wt%, and 5.0 wt%. The impact of layer thickness, nozzle temperature, and material percentage on tensile and flexural characteristics was examined. A singular value—multi-attribute performance index (MAPI) was derived from the diverse responses utilizing TOPSIS. The ideal parameters—0.2 mm layer thickness, 190°C nozzle temperature, and 1 % RF—produced superior mechanical performance, with material percentage accounting for 75 % of the total attributes. This study illustrates the feasibility of RF as a reinforcement in PLA composites for FFF, emphasizing the impact of process parameters on mechanical performance. The findings are crucial and relevant for optimizing FFF-printed natural fiber composites, since they have the potential to create innovative, environmentally sustainable products with optimal efficiency.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100540"},"PeriodicalIF":0.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}