Journal of Materials Science最新文献

{"title":"Synergistic Mn-Ni dual-metal redox cycles and oxygen vacancies engineering in doped Mn2O3 for ultrafast PMS activation toward BPA degradation","authors":"Xiaoyu Yu,&nbsp;Ruiqi Wu,&nbsp;Hexin Zhang,&nbsp;Jing Feng,&nbsp;Chengying Bai,&nbsp;Yueming Ren,&nbsp;Lele Zhao","doi":"10.1007/s10853-026-13584-0","DOIUrl":"10.1007/s10853-026-13584-0","url":null,"abstract":"<div><p>Regulating oxygen vacancies concentration is a central strategy for enhancing peroxymonosulfate (PMS) activation. However, the precise control of vacancies to optimize interfacial electron transfer poses a critical barrier. To address this, Ni-doped Mn₂O₃ catalysts were developed via co-precipitation. This approach simultaneously introduced bimetallic redox couples (Mn⁴⁺/Mn³⁺/Mn²⁺ and Ni³⁺/Ni²⁺), while enabling precise controlling of oxygen vacancies (<i>O</i>_<i>v</i>). The optimized catalyst (20-NMO) exhibited exceptional PMS activation performance, degrading 93.56% of bisphenol A (BPA) within 8 min at neutral pH and achieving a high mineralization efficiency of 82.38%. Its kinetic rate constant (0.3438 min⁻¹) was approximately 2.18 times greater than that of pristine Mn₂O₃. Quenching experiments, EPR, and <i>in situ</i> Raman identified that O₂^•- and ¹O₂ were the main reactive oxygen species (ROSs) and played significant roles during the BPA degradation. The density functional theory calculations indicated that Ni doping optimized the electronic structure of Mn₂O₃, facilitating interfacial charge transfer and PMS activation. Finally, the degradation pathway of BPA was explored by LC-MS tests, and the toxicity software (ECOSAR) showed the safety of 20-NMO/PMS system. This work reveals the electron transfer mechanism between multivalent metal catalysts and <i>O</i>_<i>v</i> in the activation of PMS process, providing a novel perspective for the design of Mn-based catalysts.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"33129 - 33148"},"PeriodicalIF":4.4,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023002","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":"Magnetically recoverable functionalized Fe3O4/Cu-MOF reduces divalent ions in oilfield wastewater and synergizes with crude oil binary drive for enhanced recovery","authors":"Lutao Yang,&nbsp;Chuanchen Zhou,&nbsp;Fang Zhang,&nbsp;Jie Yang,&nbsp;Lei He,&nbsp;Jun Zhang","doi":"10.1007/s10853-026-13706-8","DOIUrl":"10.1007/s10853-026-13706-8","url":null,"abstract":"<div><p>Given the ongoing global demand for oil, polymer–surfactant binary flooding technology plays a key role in enhancing oil recovery. However, in high-temperature, high-salinity, and high-calcium/magnesium reservoirs, traditional binary flooding systems face limitations due to thermal degradation, salt sensitivity, and formation adsorption, significantly reducing their effectiveness. In this study, a novel magnetic nanocomposite, BS@Fe₃O₄/MOF, was synthesized using Cu-based metal–organic framework (Cu-MOF)-doped Fe₃O₄ magnetic nanoparticles and functionalized with dodecyldimethyl betaine (BS-12). The nanocomposite effectively removed Ca²⁺ and Mg²⁺ ions. Emulsification tests optimized the binary surfactant/polymer (SP) flooding system with octylphenol ethoxylate (OP-10) and xanthan gum (XG) and verified the feasibility of constructing the SP-BS@Fe₃O₄/MOF system. The system showed strong tolerance to high temperatures, salinity, and varied pH environments, with a substantial increase in viscosity and ultra-low interfacial tension in crude oil. Adsorption loss was 14%, with separation rates of 8.28% for the nanocomposite and 17.86% for XG. Oil recovery tests showed an 8.22% improvement, and magnetic recovery added another 3.75%. Overall, BS@Fe₃O₄/MOF enhances binary flooding, providing a strategic solution for field application challenges.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32799 - 32819"},"PeriodicalIF":4.4,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023093","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":"Shrinkage mechanism, restraining measures and prediction models of shrinkage for geopolymer composites: a review","authors":"Peng Zhang,&nbsp;Xuhui Jiang,&nbsp;Zhen Gao,&nbsp;Yi Ding","doi":"10.1007/s10853-026-13697-6","DOIUrl":"10.1007/s10853-026-13697-6","url":null,"abstract":"<div><p>As one of the most promising alternatives to ordinary Portland cement (OPC) in fabricating low-carbon and green construction materials, geopolymer has great limitations to its further development and application due to the high shrinkage. Therefore, clarifying the shrinkage mechanism of geopolymer composite (GC) and exploring restrained measures of shrinkage are necessary to advancing the development of GC. This paper systematically analyzes the characteristics and mechanisms of three types of shrinkage for GC. Besides, the main influencing factors of shrinkage are clarified and corresponding restraining measures for shrinkage are summarized. Moreover, the shrinkage prediction models for GC are discussed, and the future development direction of such models is prospected. The results show that usage of fibers, shrinkage-reducing agents (SRAs), expansive agents (EAs), nano-particles (NPs) and appropriate curing methods are all effective approaches to restrain shrinkage of geopolymer. Rational and economical application of the above measures can reduce shrinkage by up to 60%. While, excessive content of NPs (over 0.4%) will aggravate the shrinkage of GC. Among all the prediction models, Migunthanna model provides the most accurate prediction for the drying shrinkage of GC with an R² of 0.985, and the model of Li provides the most accurate prediction for the autogenous shrinkage of GC with an R² of 0.963. This review can provide theoretical basis for the reduction design and engineering application of geopolymer composites.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32434 - 32462"},"PeriodicalIF":4.4,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023154","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":"Review: finite element modeling, artificial intelligence, digital twins and applications for additive manufacturing of refractory alloys","authors":"Bappa Das,&nbsp;Parth Patel,&nbsp;Royal Madan,&nbsp;M. D. Aseef Khan,&nbsp;Avadesh Yadav,&nbsp;Tapas Kumar Bandyopadhyay","doi":"10.1007/s10853-026-13762-0","DOIUrl":"10.1007/s10853-026-13762-0","url":null,"abstract":"<div><p>Refractory alloys (RAs), such as tungsten-, molybdenum-, tantalum-, and niobium-based systems, and the emerging refractory high-entropy alloys (RHEAs), are gaining more and more attention for extreme-environment applications due to their exceptional high-temperature strength, thermal stability, creep resistance, and radiation tolerance. However, their fabrication still remains a challenge due to their high melting temperatures, oxidation sensitivity, ductile-to-brittle transition behavior and susceptibility to cracking and residual stress formation. Additive manufacturing (AM) has emerged as a promising route to fabricate complex refractory alloy components with improved material utilization and design flexibility. However, the steep thermal gradients, fast solidification rates and complex thermo-metallurgical phenomena associated with AM often lead to microstructural heterogeneity, porosity, distortion, and performance variability. The present review aims to provide a comprehensive overview of the synergistic combination of finite element modeling (FEM) and artificial intelligence (AI) in the additive manufacturing of refractory alloys. The capabilities of the main AM technologies, such as laser powder bed fusion, laser directed energy deposition, electron beam powder bed fusion, and wire arc additive manufacturing, are critically reviewed. Recent advances in thermal, mechanical, microstructural, and multiscale FEM approaches are discussed with emphasis on process–structure–property relationships. Furthermore, a systematic review on the implementation of machine learning, deep learning, physics-informed neural networks and digital twins for process optimization, defect prediction and quality assurance is provided. The synergistic integration of AI and FEM is highlighted as a key pathway for predictive and autonomous manufacturing. Finally, current challenges, knowledge gaps, and future research opportunities are identified to accelerate the development of intelligent manufacturing frameworks for next-generation refractory alloy components.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32538 - 32605"},"PeriodicalIF":4.4,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023239","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":"Machine learning-based optimization of hydrothermal carbonization for CQDs production","authors":"Ayisha Naziba Thaha,&nbsp;Karthikeyan Subburamu,&nbsp;Subramanian Paravaikkarasu Pillai,&nbsp;Djanaguiraman Maduraimuthu,&nbsp;Jeya Sundara Sharmila Devasahayam,&nbsp;Ramesh Desikan","doi":"10.1007/s10853-026-13733-5","DOIUrl":"10.1007/s10853-026-13733-5","url":null,"abstract":"<div><p>Carbon quantum dots (CQDs) are emerging nanomaterials with unique physicochemical properties suitable for diverse applications including energy storage, LEDs, catalysis, sensors, and biomedicine. This study presents the production of CQDs <i>via</i> one-pot hydrothermal carbonization (HTC) using tea processing waste as a sustainable carbon precursor. The use of biomass eliminates the toxicity of CQDs, rendering them highly biocompatible. Optimization of the CQDs production process is essential to elucidate the influence of synthesis parameters on conversion yield. A machine learning (ML)-assisted optimization framework was employed to model HTC parameters for CQDs production from tea processing waste. Among the fourteen ML-based algorithms evaluated across 55 experimental runs, the Extra Trees model was the best-performing model. It achieved a training R² of 0.7992 on the augmented training data and a validation R² of 0.7696 (using 11 independent variables). Feature importance analysis using SHAP identified temperature as the most influential parameter (47.7% normalized contribution), followed by pressure (25.6%), biomass-to-water ratio (BWR) (12.2%), and reaction time (14.5%). The optimized conditions predicted by the Extra Tree model were 179 °C, 5.06 h, 30 bar, and BWR of 1:30, which were experimentally validated, yielding 12.67% CQDs with a prediction error of only 0.16%. Comprehensive characterization confirmed quasi‑spherical CQDs (2–8 nm) with graphitic domains (d‑spacing ≈ 0.34 nm) and a mesoporous structure (2.8–3.6 nm). Photoluminescence analysis revealed excitation-dependent blue fluorescence, confirming the formation of fluorescent CQDs. This ML-assisted approach provides a reliable pathway for enhancing CQDs yield from waste biomass, supporting the development of CQDs with structural features potentially suitable for energy storage applications.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32939 - 32961"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023011","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":"Topological interlocking metamaterials with compression–torsion coupling for quasi-static and impact energy dissipation","authors":"Weitao Lv,&nbsp;Dong Li","doi":"10.1007/s10853-026-13773-x","DOIUrl":"10.1007/s10853-026-13773-x","url":null,"abstract":"<div><p>Topological interlocking (TI) structures feature tunable stiffness and excellent reusability. However, conventional stand-alone TI structures rely solely on passive interlayer slip for energy dissipation, and they usually cannot self-recover after deformation. To address this limitation, we introduce a compression–torsion coupling (CTC) design into TI structures, creating a novel metamaterial that achieves self-recoverable frictional energy dissipation. The CTC mechanism transforms axial compression into torsional deformation, which produces amplified interstrut frictional sliding instead of simple passive friction. Experiments and simulations reveal progressive stiffening and stable energy dissipation up to 0.25 nominal strain. Multi-objective optimization is accomplished using a neural network surrogate model combined with the NSGA-Ⅱ algorithm. In blast simulations, the TI-CTC core reduces peak base stress by 78.5% and delays peak arrival time by 13.6 times versus conventional pyramidal lattices. These capabilities render the metamaterial promising for self-recoverable crash-resistant automotive bumpers and seismic isolation bearings for bridge piers.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"32877 - 32890"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023010","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":"Biomass-derived elastic C/CoNi nanofiber aerogel with electromagnetic wave absorption and shielding properties","authors":"Guotai Zhou,&nbsp;Han Dong,&nbsp;Haowen Deng,&nbsp;Chen Ma,&nbsp;Baojie Zhang,&nbsp;Yutao Wang","doi":"10.1007/s10853-026-13761-1","DOIUrl":"10.1007/s10853-026-13761-1","url":null,"abstract":"<div><p>Electromagnetic pollution and radar detection threats impose stringent requirements on electromagnetic wave (EMW)-absorbing materials, particularly with respect to light weight, elasticity, and broadband high-efficiency absorption. In this work, a carbon nanofiber aerogel was prepared from natural coconut via freeze-drying and high-temperature carbonization. Subsequently, CoNi alloy nanoparticles were in situ grown on the fiber surfaces via a hydrothermal method, yielding a C/CoNi nanofiber aerogel (C/CoNi-NA). Characterization results indicate that the CoNi nanoparticles are uniformly anchored to the fibers, while the three-dimensional porous network of the aerogel remains well preserved, thereby endowing the composite aerogel with excellent compressive resilience and fatigue resistance. Results of electromagnetic characterization reveal that the incorporation of CoNi substantially enhances dielectric polarization and magnetic loss, resulting in synergistic dielectric-magnetic losses. C/CoNi-NA delivers a minimum reflection loss of − 39.41 dB at a thickness of 1.5 mm and an effective absorption bandwidth of 4.58 GHz at 2.0 mm, along with outstanding radar cross-section reduction over a wide range of incident angles. Further electromagnetic shielding analysis indicates that the total shielding effectiveness of C/CoNi-NA reached 24.5 dB, with the absorption shielding effectiveness far exceeding the reflection shielding effectiveness, demonstrating a distinct absorption-dominated shielding mechanism. Thus, the proposed strategy is promising for constructing lightweight, elastic, and high-performance broadband EMW-absorbing and EMI-shielding materials.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"33084 - 33096"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023148","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":"Micro-structural refinement and tribological enhancement of inconel X-750 superalloy through surface mechanical attrition treatment","authors":"Gollapudi Anuradha,&nbsp;K. V. Lokesh,&nbsp;Aashish John,&nbsp;Vimal Edachery,&nbsp;K. U. Yazar","doi":"10.1007/s10853-026-13722-8","DOIUrl":"10.1007/s10853-026-13722-8","url":null,"abstract":"<div><p>Inconel X-750 is a nickel–chromium super alloy used in aerospace and nuclear components, where surface wear governs service life. Surface Mechanical Attrition Treatment (SMAT) is a simple, rapid, low-cost, and eco-friendly method that produces a gradient nano-crystalline surface layer at room temperature without coatings, lasers, chemicals, or heat and is suitable for curved and irregular surfaces. In the present work, SMAT was applied to stress-relieved and age-hardened Inconel X-750 samples to enhance the tribological performance. The surface topography, microstructure, friction, and wear behaviour were characterised across a range of applied normal loads. Scanning Electron Microscope (SEM) analysis revealed three concurrent wear features, namely abrasive grooves, a mechanically mixed layer (MML), and adhesive pull-out, all intensifying with load. Electron Back Scatter Diffraction (EBSD) showed that the surface grains were refined from <span>(sim)</span>70 µm to <span>(sim)</span>39 µm, which raised the near-surface hardness by 12.5 <span>(%)</span>, from 6.24 to 7.02 GPa, and is the main reason for the improved tribological response. Despite increased surface roughness, the wear volume reduced by 27–47 %, the normalised wear mass loss dropped from 3.80 to 2.30 µg/N, and the coefficient of friction decreased by up to 25 %. The wear data were further interpreted through analytical formulation and these findings establish SMAT as an effective and scalable way to improve the tribological performance of Inconel X-750 in sliding-contact applications.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 43","pages":"33995 - 34014"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099082","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":"Physical, mechanical and electrochemical performance of nanostructured TiO2 surface on titanium developed by anodization","authors":"Tarun Kumar Gayen,&nbsp;Tapas Bera,&nbsp;Anupam Midya,&nbsp;Jyotsna Dutta Majumdar","doi":"10.1007/s10853-026-13462-9","DOIUrl":"10.1007/s10853-026-13462-9","url":null,"abstract":"<div><p>This study investigates the formation and characterization of self–organized TiO₂ coatings on titanium foil via anodization to enhance surface–dependent mechanical and electrochemical properties for biomedical applications. Anodization was performed in an ethylene glycol-based organic electrolyte containing 0.4 wt.% NH₄F at ambient temperature, with applied voltages ranging from 15 to 60 V and durations from 0.5 to 9 h. The resulting nanostructured TiO₂ coatings exhibited morphology and dimensions dependent on process parameters. TiO₂-coated surfaces showed significantly reduced nano–hardness (2.43 GPa for anodized at 45 V) compared to the untreated Ti foil (3.4 GPa). The TiO₂ nanofilm exhibited hydrophilic behaviour, with a contact angle of 0° at 60 V. Corrosion resistance and bioactivity were notably improved following anodization. These findings suggest that optimizing anodization parameters can effectively tailor surface properties, making them suitable for biomedical implant applications and corrosion–resistant coatings.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"33097 - 33128"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023076","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":"Boosting the interfacial kinetics and structural stability of Ni-rich lithium nickel manganese cobalt oxide (NMC811) cathodes via graphene modification: a combined experimental and DFT study","authors":"Yien Leng Leong,&nbsp;Hong Ngee Lim,&nbsp;Izwaharyanie Ibrahim,&nbsp;Wan Nadhirah Wan Mohd Abd Kalam,&nbsp;Augustin Catalin Mot,&nbsp;Lucian Cristian Pop,&nbsp;Mohd Roshdi Hassan,&nbsp;Woon Gie Chong,&nbsp;Muhammad Alif Mohammad Latif,&nbsp;Sui Chang Ong,&nbsp;Roy Chee Kien Ng,&nbsp;Nay Ming Huang","doi":"10.1007/s10853-026-13734-4","DOIUrl":"10.1007/s10853-026-13734-4","url":null,"abstract":"<div><p>The increasing demand for high-energy-density lithium-ion batteries has accelerated the development of the Ni-rich NMC811 cathode owing to its high energy density and low cost. Nevertheless, NMC811 suffers from poor capacity retention and structural instability during continuous charging/discharging, particularly at high states of charge (SoC), owing to transition-metal migration, surface reconstruction, and lattice oxygen instability. In this study, NMC811 is coated with graphene nanoplatelets (GNP) via ball milling to enhance its electrochemical stability. The electrochemical impedance spectroscopy, rate capability, charge-discharge curve, differential capacity curve, and cycling performance are systematically correlated with the density functional theory (DFT), including charge density difference (CDD), electron localization function (ELF), total and partial density of states (TDOS and PDOS), and oxygen vacancy formation energy (<i>E</i>_vac). The superior capacity retention of NMC811/GNP (101.4 mAhg⁻¹) after 300 cycles at 1C compared to NMC811 (53.9 mAhg^-1) is correlated with the density functional theory (DFT) calculations. The results show that NMC811/GNP has higher <i>E</i>_vac at SoCs of 0%, 25%, 50%, and 66% compared to NMC811, indicating enhanced thermodynamic stability of lattice oxygen. The PDOS and ELF results revealed localized interfacial charge redistribution and weak electronic coupling between GNP and NMC811, consistent with a van der Waals-dominated interface. Meanwhile, PDOS analysis showed modifications in the local electronic structure of the Ni–O framework induced by the graphene coating. These computational findings provide atomistic insights into the enhanced oxygen stability and electrochemical performance of NMC811/GNP, demonstrating the role of GNP as an interfacial electronic modifier for improving the stability of Ni-rich layered oxide cathodes.</p><h3>Graphical abstract</h3><p>NMC811/GNP exhibits enhanced electrochemical performance through improved oxygen stability and interfacial electronic structure modification. DFT analyses reveal higher oxygen vacancy formation energy, localized charge redistribution, and weak interfacial electronic coupling at the NMC811/GNP interface</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"61 42","pages":"33256 - 33278"},"PeriodicalIF":4.4,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023077","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}