Materials Today Sustainability最新文献

{"title":"Multifunctional polythiophene-based composites for environmental remediation and energy storage: A critical review","authors":"Ahmad Husain ,&nbsp;Mohd Urooj Shariq ,&nbsp;Sara A. Alqarni ,&nbsp;Jayant Giri ,&nbsp;M. Kandasamy ,&nbsp;Prem Gunnasegaran ,&nbsp;Mohammad Kanan","doi":"10.1016/j.mtsust.2025.101183","DOIUrl":"10.1016/j.mtsust.2025.101183","url":null,"abstract":"<div><div>Polythiophene (PTh), a conductive polymer with remarkable electrochemical stability and tunable electronic properties, has gained significant attention in the development of sustainable environmental and energy solutions. This review comprehensively explores the synthesis strategies, structural modifications, and functionalization techniques of PTh and its composites, emphasizing their role in wastewater treatment, gas sensing, and energy storage applications. The incorporation of nanomaterials, metal oxides, and carbon-based structures into PTh matrices enhances its conductivity, selectivity, and stability, making it a promising candidate for advanced technological applications. In wastewater treatment, PTh-based composites exhibit efficient adsorption and photocatalytic degradation of organic pollutants and heavy metals. Their application in gas sensing leverages their high sensitivity, rapid response, and selectivity toward hazardous gases, crucial for environmental monitoring. Additionally, PTh composites have demonstrated excellent charge storage capabilities, cycle stability, and high capacitance, making them viable materials for supercapacitors and next-generation batteries. This review critically assesses the challenges associated with PTh-based materials, including structural degradation, scalability, and real-world implementation, while highlighting emerging strategies for performance optimization. By providing an in-depth analysis of the recent advancements and future directions, this study seeks to connect foundational research with real-world applications, providing critical insights into how PTh composites contribute to sustainable solutions for environmental and energy challenges.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101183"},"PeriodicalIF":7.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrating reductive and photocatalytic nanomaterials: Mechanistic insights into the selective adsorption and degradation of cationic contaminants in aqueous environments","authors":"Marcos Gutierrez ,&nbsp;Somayeh Mohammadi ,&nbsp;Valeria Gonzalez ,&nbsp;Luis Pablo Salmeron Covarrubias ,&nbsp;Hamidreza Sharifan","doi":"10.1016/j.mtsust.2025.101180","DOIUrl":"10.1016/j.mtsust.2025.101180","url":null,"abstract":"<div><div>Water pollution from industrial discharges and design of sensitive engineering systems surge the need for effective, selective and sustainable remediation technologies. This study investigates the efficacy of nano zero-valent iron (nZVI) versus various photocatalytic nanoparticles (NPs), including titanium dioxide (TiO₂), magnesium oxide (MgO), zinc oxide (ZnO), and cerium oxide (CeO₂) in removing the cationic dye of methylene blue (MB) from water systems. Photocatalytic nanoparticles offer potential advantages due to their high reactivity under UV light, which can degrade complex organic molecules through oxidation processes, whereas nZVI is recognized for its reductive and environmentally friendly capabilities. Here, the interaction dynamics of these NPs with MB was investigated. Briefly, the adsorption rates, degradation efficiency, and the influence of physical and chemical properties on the removal of MB was studied. The interaction mechanism was elucidated by UV–Vis, Dynamic Light Scattering (DLS), Transmission Electron Microscopy (TEM), and Fourier Transform Infrared Spectroscopy (FTIR). The results showed while nZVI is an effective reducing adsorbent, it struggles with the stable structure of MB. In a similar response to nZVI, MgO demonstrated superior adsorption capabilities compared to other NPs by over 4 mg/g MB adsorption. The findings suggest that the choice between photocatalytic NPs and nZVI should consider the specific nature of the contaminants and the desired pathway (oxidative vs. reductive) for their removal. This research highlights the importance of engineering nanoparticle applications in water treatment processes. It provides insights into the mechanisms that govern the interaction between NPs and cationic contaminants, crucial for designing more efficient water purification systems.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101180"},"PeriodicalIF":7.1,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced CO2 adsorption in Cux-MOF-5: Optimal doping and regeneration performance","authors":"Ruochen Lei,&nbsp;Wei Shen,&nbsp;Zilong Yang,&nbsp;Hongxiao Jin,&nbsp;Wenxiang Chai,&nbsp;Xiaolin Guo,&nbsp;Hongliang Ge,&nbsp;Dingfeng Jin","doi":"10.1016/j.mtsust.2025.101181","DOIUrl":"10.1016/j.mtsust.2025.101181","url":null,"abstract":"<div><div>This paper introduces a method for synthesizing Cu_x-MOF-5 material in one step by doping with Cu²⁺. The synthesized Cu_x-MOF-5 materials at different doping concentrations were characterized using XRD, FT-IR, TGA, SEM, and N₂ adsorption-desorption isotherms techniques. The CO₂ adsorption capacity of the adsorbent was tested using a gas adsorption instrument ASAP 2020 at 274.15 K and 0–1 bar. It was concluded that the optimal process conditions were hydrothermal synthesis at 150 °C with Cu²⁺:Zn²⁺ is 0.05:1. The maximum CO₂ adsorption capacity of Cu_x-MOF-5 material was 4.6052 mmol/g, which was nearly 31 % higher than that of MOF-5 without Cu²⁺ doping. Even after eight consecutive adsorption-desorption cycles, the regeneration rate of the composite material remained above 97 %, demonstrating complete regenerability. Factors enhancing the material's dynamic adsorption capacity for CO₂ include the presence of micropores, Cu²⁺'s affinity for CO₂, and the imbalance of surface electrostatics due to Cu²⁺ and Zn²⁺ exchange. However, when Cu²⁺:Zn²⁺ exceeds 0.25:1, a large amount of Cu-BDC is generated, leading to a rapid decline in the material's adsorption performance. The obtained adsorbent parameters indicate that Cu-MOF-5 material is a promising CO₂ adsorbent.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101181"},"PeriodicalIF":7.1,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144662249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of mechanical behavior and constitutive modeling of silty sand under DWFT cycles","authors":"Hui Cheng,&nbsp;Lingkai Zhang,&nbsp;Zhenjie Yang,&nbsp;Peipei Fan","doi":"10.1016/j.mtsust.2025.101177","DOIUrl":"10.1016/j.mtsust.2025.101177","url":null,"abstract":"<div><div>The first phase of the North Xinjiang Water Supply Project is a seasonal water supply project. Owing to the impacts of climate and the environment, the slope of the open channel section of expansive soil has repeatedly experienced sliding damage. After silty sand was used as a replacement material for treatment, the slope still experienced sliding damage after a period of operation. Therefore, this study systematically explored the mechanical properties and physical mechanisms of silty sand under dry-wet-freeze-thaw (DWFT) cycles through direct shear, compression, SEM, electron microscopy, and triaxial tests. The research results show that: (1) As the number of DWFT cycles increases, the cohesion and internal friction angle of silty sand decrease exponentially, with maximum deterioration degrees of 4.61 % and 2.52 %, respectively, while the compression coefficient increases slightly. The influence of cycling on the shear and compression characteristics of silty sand is limited, and it still exhibits low compressibility. (2) Microscopic analysis indicates that the skeleton of silty sand is mainly composed of sand grains, with fine particles and clay mineral aggregates filling the pores. Cycling leads to an increase in internal pores within weakly cemented aggregates and fluctuations in microscopic porosity, but the particle skeleton remains relatively stable. (3) Macro- and micro-scale tests reveal that DWFT cycles have a minor impact on the mechanical properties of silty sand, thus it suffices to study the stress-strain relationship of uncycled samples. Triaxial tests show that silty sand exhibits a hardening stress-strain relationship with only shear contraction at low compaction degrees. As compaction increases, softening intensifies, and volumetric deformation initially involves shear contraction followed by shear dilation. With increasing confining pressure, softening diminishes, and shear contraction enhances. (4) Model validation: Parameters for the model are derived from the triaxial test results, with the stress-strain-bulk strain relationship of silty sand predicted through substitution into the model. A comparison between experimental values and model predictions indicates that the constitutive model related to sandy soil effectively simulates the stress-strain and bulk strain relationships of silty sand, adequately reflecting the variations in mechanical properties. However, several issues remain that require improvement. The research outcomes provide a scientific basis for practical engineering applications.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101177"},"PeriodicalIF":7.1,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A targeted biomineralization strategy for sustainable reinforcement of loess: Waste carbon fiber-guided enzyme-induced carbonate precipitation","authors":"Zhile Wang ,&nbsp;Guifang Zhang ,&nbsp;Zequan Xu ,&nbsp;Wei Zhou ,&nbsp;Xiang Lu ,&nbsp;Shiyuan Li","doi":"10.1016/j.mtsust.2025.101179","DOIUrl":"10.1016/j.mtsust.2025.101179","url":null,"abstract":"<div><div>Loess is prone to erosion and structural failure due to weak cementation and low strength. This study investigates a novel reinforcement method combining enzyme-induced carbonate precipitation (EICP) with recycled carbon fiber. Direct shear tests and disintegration experiments were conducted to evaluate the mechanical strength and water stability of modified loess. Scanning electron microscope (SEM) and mercury intrusion pore measurement (MIP) were employed to explore the reinforcement mechanism at the microscale. Results showed that EICP and carbon fibers synergistically enhanced loess shear strength, with optimal cohesion achieved at 0.1 % fiber content and 1.5 mol/L cementation concentration. The combined treatment significantly improved water stability under prolonged immersion. At the microscopic scale, carbon fibers provided heterogeneous nucleation sites for CaCO₃, promoting the formation of a “fiber–CaCO₃–soil” composite network. Furthermore, carbon fibers mainly contribute to the macro-pore filling, and EICP mainly functions for filling smaller pores. This study offers a sustainable solution for loess stabilization and expands the reuse of carbon fiber waste in geotechnical engineering.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101179"},"PeriodicalIF":7.1,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144631361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Superabsorbent composites based on layered clays and mica: Synthesis, performance modulation and future challenges","authors":"Haifeng Xing ,&nbsp;Xiangyu Liu ,&nbsp;Shuangshuang Zhang ,&nbsp;Minghai Wang ,&nbsp;Liying Yang ,&nbsp;Wenbo Wang","doi":"10.1016/j.mtsust.2025.101178","DOIUrl":"10.1016/j.mtsust.2025.101178","url":null,"abstract":"<div><div>Superabsorbent materials (SAMs), three-dimensional (3D) hydrophilic polymer networks capable of absorbing and retaining hundreds of times their weight in water, demonstrate superior performance compared to conventional absorbents (e.g., cotton or cellulose sponges) in both water absorbency and retention efficiency. These exceptional properties render SAMs indispensable for critical applications ranging from personal hygiene products to precision agricultural water management. The absorption characteristics of SAMs are governed by three fundamental parameters: the chemical nature of hydrophilic functional groups, the 3D network architecture, and the cross-linking density. While the selection of monomeric units primarily determines the hydrophilic group composition—a key factor influencing production costs—contemporary research strategies emphasize performance enhancement anc cost reduction through structural modifications of the polymer network while maintaining existing monomer systems. The incorporation of nanoscale additives, particularly 2D nanoclay materials, has emerged as a transformative approach, enabling the fabrication of optimized network structures with enhanced cost-effectiveness. Among these, layered silicate clays represent an ideal class of fillers due to their natural abundance, high aspect ratio, and surface reactivity. The presence of reactive silanol (-SiOH) groups on clay surfaces facilitates the formation of robust hydrogen-bonding networks with polymer matrices, significantly improving both structural integrity and absorption performance. Various phyllosilicate minerals including montmorillonite (MMT), kaolinite, bentonite (BT), vermiculite (VMT), and rectorite (REC), have been successfully incorporated into superabsorbent composites (SACs), demonstrating their effectiveness as functional fillers. This comprehensive review systematically examines: (i) the structural design principles of clay-based SACs, (ii) their structure-property relationships, (iii) underlying absorption mechanisms, and performance optimization strategies. Furthermore, we critically discuss future research directions to fully exploit the potential of these advanced functional materials in next-generation applications.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101178"},"PeriodicalIF":7.1,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Predicting high-performance perovskite solar cells using AI-based machine learning models","authors":"Shafidah Shafian ,&nbsp;Mohd Nizam Husen ,&nbsp;Lin Xie ,&nbsp;Kyungkon Kim","doi":"10.1016/j.mtsust.2025.101176","DOIUrl":"10.1016/j.mtsust.2025.101176","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have garnered significant attention in the photovoltaic field due to their remarkable power conversion efficiencies (PCEs), with the certified PCE reaching 27.0% for single-junction cells and 30.1% for tandem perovskite/perovskite multijunction cells over the past decade. However, challenges remain including material instability, compositional inconsistency, and limited long-term performance. Machine learning (ML) has emerged as a transformative tool to address these challenges by accelerating material discovery, optimizing device design, and enabling data-driven insights from large and complex datasets. This review presents a comprehensive analysis of how ML is being applied to advance PSCs technologies. It begins with an overview of perovskite structures, device architectures, and performance parameters relevant to ML modelling. A structured ML workflow is introduced, covering data acquisition, feature selection, model development, performance evaluation, and model interpretability through explainable AI (XAI) techniques. Recent studies are examined across two major domains: material discovery and device performance optimization. Unlike previous reviews, this work emphasis on quantitative comparisons of ML algorithms by systematically assessing models reported in recent literature to identify the most effective predictors across various tasks. Furthermore, it discusses the strengths and limitations of current datasets and modelling strategies. The review concludes with insights into existing challenges and outlines future directions to support the efficient, interpretable, and scalable application of ML in PSCs research.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101176"},"PeriodicalIF":7.1,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144631741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A review on the evolution of ionic liquids: Sustainable synthesis, applications, and future prospects","authors":"Maha Awjan Alreshidi ,&nbsp;Krishna Kumar Yadav ,&nbsp;Shoba Gunasekaran ,&nbsp;Amel Gacem ,&nbsp;Padmanabhan Sambandam ,&nbsp;Ganesan Subbiah ,&nbsp;Javed Khan Bhutto ,&nbsp;Saravanan Palanivel ,&nbsp;Ahmed M. Fallatah ,&nbsp;Muhammad A. Abo El-Khair ,&nbsp;Jawaher Faisal Almalawi ,&nbsp;Mir Waqas Alam ,&nbsp;Tamizhdurai Perumal ,&nbsp;Subramani Annadurai","doi":"10.1016/j.mtsust.2025.101160","DOIUrl":"10.1016/j.mtsust.2025.101160","url":null,"abstract":"<div><div>Ionic liquids (ILs) have emerged as a transformative class of materials, offering unique physicochemical properties such as low volatility, high thermal stability, and tunable solubility. Their evolution is categorized into four generations: first-generation ILs, primarily used as green solvents; second-generation ILs, designed for specific applications in catalysis and electrochemical systems; third-generation ILs, incorporating bio-derived and task-specific functionalities for biomedical and environmental applications; and fourth-generation ILs, focusing on sustainability, biodegradability, and multifunctionality. This review explores the synthesis, applications, and future scope of ILs across various domains, including biomedicine, renewable energy, industrial processes, and current industry applications. In biomedical sciences, ILs enhance drug solubility, improve targeted drug delivery, and serve as antimicrobial agents, offering novel solutions to pharmaceutical challenges. In the energy sector, ILs play a critical role as electrolytes in fuel cells, supercapacitors, and advanced battery technologies, facilitating efficient energy conversion and storage. Additionally, ILs contribute to CO₂ capture and utilization, addressing global environmental concerns. Current industrial applications of ILs include their use as solvents and catalysts in petrochemical processing, biodiesel production, pharmaceutical synthesis, and metal extraction in mining industries. ILs are also employed in gas separation, electroplating, cellulose processing, and as lubricants in high-performance machinery due to their thermal and chemical stability. Their role in improving battery efficiency, polymer processing, and corrosion protection further highlights their industrial significance. The future of ILs lies in the development of smart, biodegradable, and recyclable materials with tailored functionalities for next-generation applications. Innovations in IL-based energy storage, precision medicine, and sustainable industrial processes will further expand their potential. As research progresses, ILs are expected to drive advancements in green chemistry, renewable energy, and biocompatible technologies, positioning them as key enablers of a sustainable and technologically advanced future.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101160"},"PeriodicalIF":7.1,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Alternative energy sources from wastes and microalgae Chlorella vulgaris used for the capture of atmospheric CO2 in the production of cement","authors":"Loredana-Vasilica Postolache ,&nbsp;Gabriela Soreanu ,&nbsp;Igor Cretescu ,&nbsp;Nita Tudorachi ,&nbsp;Ion Anghel ,&nbsp;Dana Maria Preda ,&nbsp;Daniela Rusu ,&nbsp;Mirela-Fernanda Zaltariov ,&nbsp;Jose Luis Valverde ,&nbsp;Gabriela Lisa","doi":"10.1016/j.mtsust.2025.101175","DOIUrl":"10.1016/j.mtsust.2025.101175","url":null,"abstract":"<div><div>This study explores the potential of using alternative energy sources as plastics (P), textiles (T), tires (A), cardboard (C), and used railway sleepers (G), combined with microalgae <em>Chlorella vulgaris</em> (Cho) residue in the cement production, which is one of the most energy-intensive industries globally. The algae were obtained from a photobioreactor designed for atmospheric CO₂ capture. Several analytical methods were employed for the characterization of these sources, including thermogravimetric analysis (TGA) in air and nitrogen, microscale combustion calorimetry (MCC), and a combined thermogravimetric analysis with mass spectrometry (MS) and Fourier-transform infrared spectroscopy (FTIR). The waste morphology and composition were examined using scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), and attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR). Thermogravimetric results indicated that adding Cho to railway sleeper waste improved combustibility, with the most favorable outcomes at a 15 % Cho mixture. MCC analysis revealed that the most efficient energy-recovery mixtures were 30Cho-P, 30Cho-T, 15Cho-G, 30Cho-C, and 45Cho-A. Furthermore, TG-MS-FTIR analysis showed that CO₂ was the dominant emission, with SO₂ present in tire-based mixtures and NO/NO₂ in textiles ones. FTIR spectra confirmed the identification of ionic fragments in the decomposition gases, further supporting the findings on gaseous emissions from the binary waste mixtures.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101175"},"PeriodicalIF":7.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking improved hydrogen storage: Thermodynamic tuning and ionic conductivity boost in Fe-doped Mg2NiH4","authors":"Ikram Belkoufa ,&nbsp;Abdelmajid Assila ,&nbsp;Seddiq Sebbahi ,&nbsp;Amine Alaoui-Belghiti ,&nbsp;Said Laasri ,&nbsp;Mouhaydine Tlemçani ,&nbsp;El Kebir Hlil ,&nbsp;Abdelowahed Hajjaji","doi":"10.1016/j.mtsust.2025.101172","DOIUrl":"10.1016/j.mtsust.2025.101172","url":null,"abstract":"<div><div>Mg₂Ni is considered a promising candidate for hydrogen storage materials due to its reasonable hydrogenation and dehydrogenation kinetics and cost-effectiveness. However, the high thermodynamic stability of Mg₂NiH₄ poses a significant challenge in terms of the operating temperature required for hydrogen release. This study investigates the crystal and electronic structure, and thermodynamic stability of Iron-doped Mg₂NiH₄ and their alloys using first-principles calculations based on density functional theory. The results demonstrate that by replacing one in sixteen Mg atoms and one in eight Ni atoms with Fe, the enthalpy of hydrogen desorption can be reduced from 65.173 to 57.58 and 50.72 kJ/mol H₂, respectively. Furthermore, the study clarifies the crystal structure and electron properties of Fe-doped Mg₂Ni and Mg₂NiH₄, highlighting the significant role of weakened covalent interactions in the H–Ni bonding that contribute to the reduced thermodynamic stability of the hydrides. This study demonstrates that ionic conductivity improves with the destabilization of Mg₂NiH₄, achieving up to 5 <span><math><mrow><mo>×</mo></mrow></math></span> 91.10⁻¹ S/cm for Mg₁₅FeNi₈H₃₂ at 400 K. Substituting magnesium (Mg) with iron (Fe) significantly impacts the electronic structure of the material. The additional d-electrons from Fe enhance the density of electronic states near the Fermi level, leading to increased charge carrier mobility and, consequently, higher conductivity. In contrast, replacing nickel (Ni) with Fe has a less pronounced effect, as both Ni and Fe are transition metals with similar electronic configurations and d-electrons near the Fermi level. This results in fewer new electronic states and a smaller increase in conductivity compared to Mg substitution.</div></div>","PeriodicalId":18322,"journal":{"name":"Materials Today Sustainability","volume":"31 ","pages":"Article 101172"},"PeriodicalIF":7.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549633","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}