Journal of Materials Chemistry A最新文献

{"title":"Bimetallic (Cu,Zn)ZIF-8/Ti 3 C 2 T x Heterointerfaces for Synergistic Polysulfide Adsorption and Catalytic Conversion in Lithium-Sulfur Batteries","authors":"Rui Niu,Mingfan Yue,Jin Yang,Liyi Chen,Yanping Yang,Huiqin Zhang,Haizhou Yu,Xiaoyan Qiu","doi":"10.1039/d6ta05754c","DOIUrl":"https://doi.org/10.1039/d6ta05754c","url":null,"abstract":"Featuring a theoretical specific capacity of 1675 mAh g -1 , lithium-sulfur (Li-S) batteries stand out as an attractive option for advanced energy storage. However, polysulfide shuttling, sluggish redox kinetics and lithium dendrite propagation pose major obstacles to their practical deployment, which remain challenging to be simultaneously mitigated by conventional single-component modification strategies. Herein, we report a bimetallic (Cu,Zn)ZIF-8/Ti 3 C 2 T x heterointerface as a multifunctional separator coating that simultaneously tackles both issues through a synergistic adsorption-catalysis mechanism. The composite is synthesized via an eco-friendly aqueous hydrothermal route, where bimetallic ZIF-8 nanocrystals are uniformly grown in situ on MXene scaffolds. The resulting heterointerface provides a tripartite functionality, wherein the microporous (Cu,Zn)ZIF-8 framework physically sieves LiPSs, the abundant Cu/Zn and Ti active sites chemically anchor soluble intermediates, and the highly conductive MXene backbone coupled with bimetallic centers significantly lowers the Gibbs free-energy barriers for sulfur conversion, as validated by density functional theory (DFT) calculations. Benefiting from such synergistic effects, the Li-S cell incorporating the as-fabricated (Cu,Zn)ZIF-8/Ti 3 C 2 T x composite achieves an initial specific capacity as high as 1299.7 mAh g -1 at 1 C and reaches ultra-stable long-term cycling over 1500 cycles with a low capacity decay rate of 0.0371% per cycle. This work proposed a sustainable and high-efficiency strategy to design advanced separators for Li-S batteries by resolving intrinsic polysulfide shuttling and kinetic limitations.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"16 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural Characterization of Low-Temperature Synthesized Cathodes, LT-LiMnNiO (0.5 ≤x ≤ 0.75), for Li-ion Batteries","authors":"Megan Murphy,Boyu Shi,Gihan Kwon,Jihyeon Gim,Subhadip Mallick,Michael M. Thackeray,Jason Croy,Eungje Lee,Jue Liu,Mahalingam Balasubramanian","doi":"10.1039/d6ta07552e","DOIUrl":"https://doi.org/10.1039/d6ta07552e","url":null,"abstract":"Developing cobalt-free lithium-ion cathodes calls for the exploration of new structural designs capable of overcoming the limitations of conventional layered oxides. In this respect, a family of composite lithium-manganese-nickel-oxide (LMNO) materials prepared at a relatively low temperature (400 °C), has recently emerged with promising results. They contain a lithiated-spinel component (designated “LxS”) that is intertwined with disordered layered and rock salt configurations. They combine high capacity with improved structural reversibility through a combination of cationic and anionic redox processes. Here, we investigate the influence of the Mn:Ni ratio on the average and short-range structure of these new materials using combined X-ray and neutron total scattering. Short-range structural analysis reveals a highly complex system containing heterogeneous nanocomposites consisting of lithiated-spinel-, disordered layered and rocksalt-like domains. The extent of local heterogeneity varies strongly with composition. The 75:25 Mn:Ni composition exhibits the greatest structural coherence, with negligible Ni antisite defects, while partial pair correlation analysis suggests Mn clustering. In contrast, the 60:40 composition displays the highest degree of short-range disorder despite exhibiting an average structure most closely related to the 50:50 composition. The absence of Mn3+ across the series indicates that charge balance may be accommodated through lithium vacancy formation rather than Mn reduction, thereby contributing to increased short-range disorder in intermediate compositions. The average structural models highlight the critical role of short-to-intermediate range structural heterogeneity in governing composition-dependent behavior. This work establishes a structural framework for optimizing LT-LiMnxNi1-xO2 (0.5 ≤ x ≤0.75) cathodes through compositional control and provides insights into the design of next-generation high-capacity lithium-ion battery materials.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"71 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Controllable synthesis of functionalized graphynes for photocatalytic hydrogen production","authors":"Guilin Hu,Ling Zhang,Ziming Zhang,Qipu Dai,Nan Wang,Zhiyu Jia","doi":"10.1039/d6ta04073j","DOIUrl":"https://doi.org/10.1039/d6ta04073j","url":null,"abstract":"Graphyne (GY), an emerging carbon allotrope composed of both sp- and sp2-hybridized carbon atoms, has attracted growing attention for photocatalytic applications owing to its fully conjugated π-framework, semiconducting nature, and high charge-carrier mobility. However, the scalable synthesis of high-quality and structurally tunable GY materials remains challenging because conventional approaches generally rely on pre-synthesized alkynyl monomers and multi-step polymerization processes, leading to high synthetic complexity and cost. Herein, we report an efficient in situ desilylation/Sonogashira coupling strategy for the direct construction of γ-GY thin films from inexpensive hexabromobenzene and trimethylsilylacetylene. This method enables the controlled alternating coupling of benzene rings and alkynyl linkages, affording high-quality layered γ-GY films with characteristic Csp–Csp2 covalent bonding. Notably, the strategy exhibits broad functional-group tolerance and good generality, which allows the synthesis of a series of functionalized graphyne derivatives, including H-GY, F-GY, and OH-GY, from symmetric haloaromatic precursors and silylacetylenes. Beyond advancing graphyne synthesis, the obtained functionalized films also provide a useful platform for elucidating structure–activity relationships in photocatalysis. In particular, the phenolic hydroxyl-functionalized OH-GY film shows markedly enhanced photocatalytic hydrogen evolution under visible light, delivering a hydrogen production rate of 930 µmol g−1 h−1. Mechanistic investigations indicate that the introduction of phenolic hydroxyl groups increases the local proton density around acetylene-linked active sites and facilitates proton-coupled electron transfer, promoting charge utilization and hydrogen evolution kinetics. This work not only offers a versatile and scalable synthetic platform for functional graphynes, but also demonstrates the considerable promise of rationally engineered GY materials for solar-to-hydrogen conversion.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"27 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Size-engineered CdSe quantum dot modulated flexible polystyrene nanocomposites toward high-performance triboelectric nanogenerators: a multifunctional platform for self-powered and tribo-phototronic applications","authors":"Shaheen Aktar,Sagnik Sinha Roy,Brajadulal Chattopadhyay,Abiral Tamang,Dipanjan Sanyal,Abhijit Mallik","doi":"10.1039/d6ta06368c","DOIUrl":"https://doi.org/10.1039/d6ta06368c","url":null,"abstract":"The depletion of fossil fuels and growing environmental concerns have intensified the search for sustainable energy solutions. In this work, a quantum dot-incorporated polystyrene triboelectric nanogenerator (QDPS-TENG) was developed using recycled waste polystyrene and CdSe quantum dots of various sizes. A systematic study of triboelectric performance as a function of quantum dot size was carried out to determine the optimum-performing TENG. The optimised device delivered an excellent peak power density of 0.11 W cm−2 and retained stable performance over 18 000 operating cycles. First-principles calculations and dielectric study provided insight into the enhanced charge transfer mechanism arising from QD incorporation. Beyond efficient energy harvesting, the flexible QDPS-TENG was demonstrated as a self-powered biomechanical sensor, achieving high-accuracy motion classification through a multi-stream 1D-CNN framework. The device was further utilized for Morse code-based information transfer, highlighting its potential in self-powered communication systems. Additionally, the optoelectronic properties of QDPS enabled enhanced photocurrent generation with a 66.67% increase in triboelectric output under illumination. These results establish the QDPS-TENG as a versatile multifunctional platform for energy harvesting, intelligent sensing, communication, and optoelectronic applications.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"88 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-step spontaneous reduction of Pt on MoCT MXene induces interfacial electronic reconstruction for efficient alkaline hydrogen evolution","authors":"Mutian Zhang,Ziying Ji,Xiang Liu,Yulin Ouyang,Li Yang,Jiajia Wang,Faming Zhang,Wei Zheng,Zhengming Sun,Guobing Ying","doi":"10.1039/d6ta06717d","DOIUrl":"https://doi.org/10.1039/d6ta06717d","url":null,"abstract":"Weak metal–support interactions in adsorption-anchored noble catalysts limit interfacial electronic regulation and Pt utilisation in alkaline hydrogen evolution, highlighting the need for defect-mediated anchoring strategies. Herein, a highly dispersed Pt-modified Mo2CTx MXene catalyst (Mo2CTx-10Pt) was prepared through a one-step in situ reduction strategy, where Mo2CTx acts as both support and reductant. This process produces ultrasmall Pt nanoparticles alongside partial Mo oxidation and local structural reconstruction, potentially creating Mo-deficient Pt anchoring sites. Despite containing only 0.456 wt% Pt, Mo2CTx-10Pt requires an overpotential of 23.1 ± 0.3 mV at 10 mA cm−2 in 1 M KOH and delivers a Tafel slope of 74.0 mV dec−1 and a Pt mass activity of 33.90 A mgPt−1 at 100 mV. Stable operation is maintained for 100 h at 100 mA cm−2. Density functional theory calculations indicate that Pt anchoring at Mo vacancies is energetically preferred to conventional surface adsorption, with greater interfacial charge redistribution and an almost neutral Pt charge state. These findings link reduction-induced substrate evolution with Pt anchoring and provide a route towards more efficient noble-metal utilisation in MXene-based HER catalysts.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"18 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of phosphorus-related defects in rutile GeO and their role in n-type doping","authors":"Tiago C. Silva,Joana Rodrigues,José D. Gouveia","doi":"10.1039/d6ta07715c","DOIUrl":"https://doi.org/10.1039/d6ta07715c","url":null,"abstract":"Rutile GeO2 (r-GeO2) is an emerging ultrawide bandgap semiconductor with promising transport properties and the potential to support both electron and hole conduction. Recent demonstrations of n-type conductivity in phosphorus-implanted single crystals motivate a microscopic understanding of phosphorus incorporation and electrical activity. Here, we investigate the defect thermodynamics and electronic properties of phosphorus-doped r-GeO2 using first-principles calculations. We examine native vacancies and interstitials, substitutional and interstitial phosphorus, and selected phosphorus-related complexes, under Ge-rich, O-rich, and intermediate chemical-potential conditions. Among the native defects considered, Ge interstitials exhibit the lowest formation energies under p-type conditions across the chemical-potential range considered. In contrast, Ge vacancies become increasingly favourable as the Fermi level approaches the conduction-band minimum (CBM), particularly under O-rich conditions, revealing their potential role as compensating acceptors under strongly n-type conditions. Phosphorus preferentially occupies Ge lattice sites. Configurations initiated as interstitial phosphorus or as phosphorus adjacent to a Ge or O vacancy relax towards substitutional-like geometries, while substitution on the O site is energetically unfavourable. Substitutional phosphorus on the Ge site, PGe, is the lowest-energy phosphorus-related configuration and acts as a near-conduction-band donor, with a thermodynamic transition level approximately 0.15 eV below the CBM. Projected densities of states show no localised deep state associated with PGe, indicating that its donor electron is coupled to conduction-band states. However, under O-rich conditions, PGe and VGe show a strong thermodynamic tendency to associate, forming a PGe–VGe complex with a binding energy of −2.74 eV. The neighbouring Ge vacancy shifts the +1/−1 transition level to approximately 0.25 eV below the CBM, indicating less efficient thermal ionisation than for isolated PGe. These results provide a microscopic basis for the n-type conductivity recently observed in P-implanted r-GeO2 and show that the preference for substitutional P incorporation is robust across the chemical-potential range considered.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"23 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149368201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Scalable and low-cost SiO2-based composite coating for passive radiative cooling","authors":"Krishnarjun Banerjee,Zixuan Wu,Erik Poloni,Abinaya Krishnamurthy,Wanting Hu,Yong Tang,Yuchen Wang,Fang Xu,Yuying Yan,Mike Reece,Huasheng Wang,Steven Dunn,Man Zhang,Haixue Yan","doi":"10.1039/d6ta07720j","DOIUrl":"https://doi.org/10.1039/d6ta07720j","url":null,"abstract":"Traditional building cooling technologies consume a substantial amount of power and generate greenhouse gases. Passive daytime radiative cooling (PDRC) materials offer an energy-free alternative by minimizing solar absorption and emitting thermal radiation through the atmospheric transparency window. However, developing low-cost, scalable PDRC materials with effectively cooling performance remains challenging. In this work, we report a low-cost SiO2-glass composite coating with significant cooling performance for PDRC application. SiO2 was selected for its negligible visible-light absorption associated with its wide band gap and infrared emission associated with Si-O vibrations. Its particle size and coating layer thickness were optimized to enhance solar scattering and improve solar reflectance. The coating prepared from 50 wt% of SiO2 (denoted as SiO2 50) achieved optimal performance, exhibiting high solar reflectance, low solar absorption, and selective infrared emission, reducing the surface temperature by 8.5 °C. It also shows strong adhesion to brick substrates and resistance to flame exposure. These properties demonstrate its potential as a scalable coating for passive radiative cooling of buildings.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"16 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149368195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research progress on potassium-based solid-state batteries","authors":"Bingan Lu,Wang Lyu,Mengkang Shen,Xiyu Zhang,Yawei Wei,Bang Lan,Chengxin Wang","doi":"10.1039/d6ta09012e","DOIUrl":"https://doi.org/10.1039/d6ta09012e","url":null,"abstract":"Potassium-based solid-state batteries (PSSBs) are a promising technology for large-scale energy storage, owing to abundant potassium resources, low cost, and the high energy density and intrinsic safety provided by potassium-based solid-state electrolytes (PSSEs) and K metal anodes. However, their practical application is limited by the scarcity of high-performance PSSEs and by serious electrode-electrolyte interfacial compatibility problems. This review systematically summarizes the core physicochemical parameters used to evaluate electrolyte performance based on current PSSEs research, and categorizes modification approaches for inorganic, amorphous, and polymer PSSEs, with emphasis on their effects on ionic conductivity and stability. In addition, we review interfacial optimization strategies, highlighting that stable anode interfaces suppress dendrite growth and that well-established cathode ion-transport pathways improve cycling stability. Finally, we outline prospective research directions, including computational screening, artificial intelligence, machine learning, structural characterization, multiscale simulation, and scalable fabrication, with the aim of guiding the development of high-performance PSSBs toward practical applications.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"281 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149368203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interfacial S-scheme regulation in BiTiO nanoparticles coupled with monolayer-assembled three-dimensional CuO network for solar hydrogen evolution from atmospheric moisture","authors":"Tianwen Luo,Lingrong Zeng","doi":"10.1039/d6ta07569j","DOIUrl":"https://doi.org/10.1039/d6ta07569j","url":null,"abstract":"Atmospheric moisture for solar-driven H2 generation offers an alternative to conventional water-splitting systems in water-scarce environments, yet requires the development of compatible catalysts. Herein, the S-scheme (X = 10, 20, 30, and 40)ML-CuO/Bi2Ti2O7 heterojunction series was constructed through the electrostatic self-assembly of Bi2Ti2O7 nanoparticles on a monolayer-assembled three-dimensional copper-oxide (ML-CuO) network, followed by thermal treatment. The interconnected CuO architecture provides abundant anchoring sites and high-density of hetero-interfacial junctions, introducing interfacial charge redistribution upon coupling with Bi2Ti2O7. Combined band-structure analysis, X-ray photoelectron spectroscopy, and photoelectrochemical characterization studies demonstrated the establishment of hetero-interfacial S-scheme charge-transfer, suppressing fast charge recombination routes, reducing interfacial charge-transfer resistance, and broadening redox reductive/oxidative potential capabilities. The optimal (30)ML-CuO/Bi2Ti2O7 heterojunction achieved an H2 production rate of 1423 µmol g−1 h−1 from water-vapor, corresponding to 24.5- and 6.2-times enhancements over bare ML-CuO and Bi2Ti2O7, respectively. Moreover, the composite exhibited an apparent quantum efficiency (AQE) of 2.3% at 420 nm and a solar-to-hydrogen (STH) efficiency of 0.27% under simulated AM 1.5G sunlight. The stable H2 production over ten successive reusability runs, accompanied by post-reaction structural and compositional characterization studies, further demonstrated the structural integrity and operational durability of the heterojunction. For benchmarking, the H2 production ability of as-synthesized nanomaterials was also evaluated using a conventional water-splitting system. The optimal (30)ML-CuO/Bi2Ti2O7 generated a H2 productivity of 15.2 mmol g−1 h−1 with an AQE of 8.1% and STH efficiency of 0.53%, indicating exceptional solar-driven H2 evolution. This work demonstrates the synergistic integration of interfacial S-scheme charge regulation and 3D architectural engineering as a viable strategy for efficient and durable H2 production from atmospheric moisture.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"32 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149368200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 new paradigm for reverse water-gas shift catalyst development: from data to materials","authors":"Ali Pourian,Mohammad Amin Sarv,Mohammad Babaei,Sina Maghsoudy,Fatemeh Barzegari,Mehran Rezaei,Sajjad Habibzadeh","doi":"10.1039/d6ta06268g","DOIUrl":"https://doi.org/10.1039/d6ta06268g","url":null,"abstract":"Transforming CO2 into value-added chemicals is essential for reducing dependence on fossil resources and mitigating climate change. The reverse water-gas shift (RWGS) reaction offers a coal-independent route for syngas production by converting CO2 into CO; however, its large-scale deployment is hindered by low catalytic activity and insufficient CO selectivity. Herein, we propose a machine-learning-driven framework for the rational design of RWGS catalysts based on the most comprehensive experimental dataset collected to date. XGBoost models achieved highly accurate predictions of CO2 conversion, CO selectivity, and CH4 formation (R2 = 0.98, 0.97, and 0.99, respectively), which were further validated through extensive catalyst synthesis and experimental testing. By coupling these models with the NSGA-II multi-objective optimization algorithm, catalysts that simultaneously maximize CO2 conversion and suppress CH4 formation were identified. A total of 27 optimal catalysts, along with their corresponding synthesis conditions, were discovered for different reaction environments. Among them, the 3.2 Mn–3.1 Ir/49.2 CeO2–44.5 Fe2O3 catalyst was identified as the global optimum. Interpretable SHAP and partial dependence analyses revealed that catalyst composition is predominantly associated with CO and CH4 selectivity, whereas reaction conditions are primarily related to CO2 conversion. This validated, data-driven framework transcends trial-and-error catalyst development and offers a paradigm for accelerating the design of high-performance catalysts for CO2 valorization.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"26 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2026-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149368204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}