Microporous and Mesoporous Materials最新文献

{"title":"A physically motivated Machine Learning model for accurate gas adsorption predictions in nanoporous materials","authors":"Loukas Manitsas,&nbsp;George S. Fanourgakis","doi":"10.1016/j.micromeso.2025.113796","DOIUrl":"10.1016/j.micromeso.2025.113796","url":null,"abstract":"<div><div>In this study we introduce a new set of descriptors to be employed by machine learning (ML) algorithms in order to accurately predict the gas adsorption capacities of Metal-Organic Frameworks (MOFs). The development of these descriptors is based on chemical intuition, specifically the realization that the ability of a porous material to adsorb gas depends not only on the total voids in the material’s framework but also on the distribution of these voids. This distribution is efficiently calculated by computing the statistical moments of the helium void fraction. The new approach requires almost no additional computational cost beyond that needed for calculating the standard structural features of nanomaterials. For the development and evaluation of this approach, as well as for comparison with existing methods, previously published computational data are used for the uptake capacities of rare gases and small linear and branched hydrocarbons in Topologically Based Crystal Constructor (ToBaCCo) MOFs under various thermodynamic conditions. Extensive analysis of all results reveals that, despite its simplicity, the new approach provides reliable predictions with the same or even higher accuracy compared to previous methods. ML models developed using the same approaches and additional theoretical data for the adsorption of ethane gas by computation-ready, experimental (CoRE) MOFs demonstrate lower accuracy predictions. Our analysis, aimed at clarifying this point, leads to useful conclusions about the factors that determine the accuracy of each approach and the features needed in the training data to develop predictive models for a wide range of nanoporous materials.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113796"},"PeriodicalIF":4.7,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144861198","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":"Ni-modified multilayer MFI nanosheets for co-pyrolysis of corn stover and polyethylene to prepare hydrocarbon-rich products","authors":"Gao Shen ,&nbsp;Zhaosheng Yu ,&nbsp;Wen Teng ,&nbsp;Xikui Zhang ,&nbsp;Jinbo Zhan ,&nbsp;Huirong Ni ,&nbsp;Xiaoqian Ma","doi":"10.1016/j.micromeso.2025.113810","DOIUrl":"10.1016/j.micromeso.2025.113810","url":null,"abstract":"<div><div>Multilayer MFI nanosheets (MMN) with different Ni loading ratios (3, 6, 10 wt%) were synthesized to prepare hydrocarbon-rich products. In view of the thermogravimetric analysis, A mixture of corn stover (CS) and polyethylene (PE) in a ratio of 3:2 exhibits a pronounced synergistic effect. The effects of different doses of MMN and different nickel loadings on pyrolysis products were studied using Py-GC/MS. Monocyclic aromatic hydrocarbons (MAHs) began to be detected and reached a maximum value of 30.08 % at CP2M, while oxygen-containing compounds (OCCs) decreased by 43.75 % compared to CPNC. The deoxygenation ability of MMNs was further enhanced with different Ni loading ratios, with MMNs having a low Ni loading ratio (3 wt%) achieving the minimum relative content of OCCs at 3.67 %. The introduction of Ni species altered the B/L ratio of MMN, thereby inhibiting the generation of polycyclic aromatic hydrocarbons (PAHs). This work provided a new pathway for preparing hydrocarbon-rich fuels from biomass pyrolysis by using metal-modified MMN.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113810"},"PeriodicalIF":4.7,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810458","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":"Mesoporous and reusable Fe3O4 doped xanthate modified guar gum-based hydrogel nanocomposite: Cost effective and efficient removal of toxic dye from synthetic and real wastewater","authors":"Arbind Chaurasiya ,&nbsp;Poorn Prakash Pande ,&nbsp;Ravi Shankar ,&nbsp;Anil Kumar ,&nbsp;Sujeet Kumar Chaurasia","doi":"10.1016/j.micromeso.2025.113812","DOIUrl":"10.1016/j.micromeso.2025.113812","url":null,"abstract":"<div><div>The widespread use of methylene blue (MB) dye in textile and pharmaceutical industries has led to its persistent presence in wastewater, raising serious health and environmental concerns owing to its toxicity and resist to traditional treatment techniques. Recognizing the limitations of traditional techniques, this study emphasizes the urgent need for innovative materials capable of efficiently removing MB dye via adsorption and photocatalytic degradation. To address this issue, a nanocomposite material comprising xanthate-modified guar gum-based hydrogel (XGGmHs) and Fe₃O₄ nanoparticles (NPs) was synthesized via the sol-gel method and analyzed by UV, FTIR, TGA, ΔpH_PZC, XRD, BET, VSM, FESEM-EDS, HRTEM and XPS analysis. The MB dye removal efficiency was determined to be 99.31 % for XGGmHs@Fe₃O₄ NCs under optimal condition. The results displayed that the XGGmHs@Fe₃O₄ NCs showed an adsorption capacity of 227.79 mg/g, fitting the Langmuir isotherm model and following pseudo-second-order kinetics with rate constant 2.07 × 10⁻³ g/(mg.min) for XGGmHs@Fe₃O₄ NCs for the MB dye adsorption. Moreover, the percentage degradation of MB dye was found to be 94.76 % in 45 min, exhibiting a rate constant of −5.56 × 10⁻² min⁻¹, using XGGmHs@Fe₃O₄ NCs as a photocatalyst under visible light. The desorption study revealed that 88.12 % of the XGGmHs@Fe₃O₄ NCs were regenerated after fourth cycle, indicating its significant reusability. Additionally, the removal and photocatalytic degradation efficiencies of MB dye in real wastewater samples were observed as 91.35 % and 82.64 % in the Ami River (Location-1) and 94.77 % and 84.24 % in the Maheshra River (Location-2), respectively. These findings suggest that the synthesized XGGmHs@Fe₃O₄ NCs are a promising material for wastewater treatment applications, offering a sustainable and efficient method for removing dye contaminants.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113812"},"PeriodicalIF":4.7,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144861197","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":"In situ dilatometry measurements of deformation of zirconium terephthalate metal-organic framework induced by methane adsorption under storage application conditions","authors":"Andrey V. Shkolin,&nbsp;Alexandr E. Grinchenko,&nbsp;Olga V. Solovtsova,&nbsp;Ilya E. Men'shchikov,&nbsp;Elena V. Khozina,&nbsp;Anatoly A. Fomkin","doi":"10.1016/j.micromeso.2025.113811","DOIUrl":"10.1016/j.micromeso.2025.113811","url":null,"abstract":"<div><div>Zirconium (IV) terephthalate metal-organic framework (MOF) is envisioned as an adsorbent for gas storage applications. The macroscopic gas adsorption-induced deformation should be considered when designing high-pressure adsorption processes. The present study was focused on in-situ measurements of the adsorption-induced deformation of the ZrBDC MOF shaped material over a temperature range of 213−393K and at pressures up to 10 MPa. The maximum linear expansion of shaped ZrBDC of 0.45 % was achieved at 10 MPa and 213 K. Comparison of the deformation effect of ZrBDC shaped with and without polyvinyl alcohol as a binder didn't reveal any impact on the quantitative characteristics besides a shift of the maximum contraction towards high pressures. The isosteric heat of adsorption and the differential entropy evaluated for powdered and shaped ZrBDC with consideration of the adsorption-induced deformation effect differed significantly, which was attributed to the discrepancy in energy level and availability of the adsorption sites.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113811"},"PeriodicalIF":4.7,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810456","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":"CO2 adsorption in 13X zeolite modified by alkaline earth cation exchange","authors":"Vanessa R.C.M. Barbalho,&nbsp;Paulo V.S. Badolato,&nbsp;Chaline Detoni,&nbsp;Mariana M.V.M. Souza","doi":"10.1016/j.micromeso.2025.113806","DOIUrl":"10.1016/j.micromeso.2025.113806","url":null,"abstract":"<div><div>This study investigates the performance of Na13X zeolite modified by ion exchange with alkaline earth metals (Mg²⁺, Ca²⁺, Sr²⁺ and Ba²⁺) as a promising approach for CO₂ capture applications. Ion exchange was performed on commercial Na13X zeolite using a reflux method, resulting in changes in its chemical composition, crystallinity and textural properties. The samples were characterized by X-ray fluorescence (XRF), X-ray diffraction (XRD), nitrogen and CO₂ physisorption, thermogravimetric analysis (TGA) and temperature programmed desorption (TPD-CO₂) to evaluate the effects of ion modification. The results revealed that the Na13X zeolite exhibited the highest CO₂ adsorption capacity at 30 °C, while the modified zeolites, particularly those exchanged with Sr²⁺ and Ba²⁺, maintained superior performance at elevated temperatures (50 °C and 75 °C). Adsorption isotherms were measured at atmospheric pressure for all samples at 30, 50 and 75 °C. The Freundlich model provided the best fit to the data, indicating multilayer adsorption on heterogeneous surfaces. Thermodynamic evaluation demonstrated that the adsorption process is spontaneous and exothermic, with variations in the heat of adsorption suggesting different interactions between CO₂ and the exchanged cations. Furthermore, cyclic adsorption-desorption tests confirmed the high regeneration efficiency and stability after multiple cycles. Therefore, based on the results, these adsorbents showed strong potential for industrial CO₂ adsorption systems.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113806"},"PeriodicalIF":4.7,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810457","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":"Industrial waste into low-silica hollow SAPO-34 zeolites for methanol-to-olefins catalysis","authors":"Yue Hu ,&nbsp;Francesco Dalena ,&nbsp;Mathias Barreau ,&nbsp;Diogenes Honorato Piva ,&nbsp;Xuejie Sui ,&nbsp;Weiwei Zheng ,&nbsp;Xinmei Liu ,&nbsp;Svetlana Mintova","doi":"10.1016/j.micromeso.2025.113797","DOIUrl":"10.1016/j.micromeso.2025.113797","url":null,"abstract":"<div><div>Achieving the formation of hollow SAPO-34 crystals structure is essential for developing high-performance catalysts for the Methanol-to-Olefin (MTO) reaction. Herein, we propose an environmentally friendly and efficient method to synthesize low-silica hollow SAPO-34 zeolite using a spent catalyst. The structurally collapsed catalysts from the MTO reaction serve as feedstocks for the production of novel hollow structure SAPO-34 zeolite. These initial feedstocks were dissolved with three different eco-friendly organic acids (citric, tartaric, oxalic), whose nanocrystalline fragments and secondary building units were used to facilitate the synthesis of pure hollow SAPO-34 crystals. By controlling the type of organic acid used, the structural characteristics of the resulting SAPO-34 zeolites can be tailored, optimizing their catalytic performance in the MTO reaction. The dissolution by organic acids and subsequent crystallization of nanocrystalline fragments led to the formation of hollow SAPO-34 structures with completely different characteristics. Specifically, treatment with tartaric acid resulted in SAPO-34 crystals with a size from 300 to 500 nm, slightly larger than those formed with citric acid (200–400 nm), but smaller than those formed with oxalic acid (600–800 nm), presenting a cavity up to 90 % of its structure. The hollow structure of SAPO-34 gives the catalyst easier accessibility of acid sites, a longer catalytic lifetime (368 min) and a higher selectivity of ethylene + propylene (88.6 %). This method not only provides a new route for the utilization of spent catalyst resources, but also offers a new approach for the environmentally friendly synthesis of SAPO-34 hollow zeolites.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113797"},"PeriodicalIF":4.7,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144809807","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":"Promoting effect of Silicotungstic acid on selective hydrogenolysis of glycerol to 1,3-propanediol over bifunctional Pt/STA/βzeolite catalysts","authors":"Mohammad S. Khan ,&nbsp;Mohd Moiz Khan","doi":"10.1016/j.micromeso.2025.113790","DOIUrl":"10.1016/j.micromeso.2025.113790","url":null,"abstract":"<div><div>Selective conversion of glycerol to 1,3-propanediol (1,3-PDO) is challenging due to the differing reactivities of its hydroxyl groups, leading to low reaction rates and selectivity. This study identifies an optimal catalyst formulation and examines the role of its components. A novel Silicotungstic acid (STA)-promoted Pt-β-zeolite catalyst with a high Si/Al ratio (Si/Al = 300) was synthesized, varying the STA loading to evaluate its performance in glycerol hydrogenolysis using a slurry batch reactor. The catalysts were characterized by N₂ physisorption, X-ray diffraction (XRD), NH₃–TPD, H₂-TPR, CO chemisorption, FT-IR with pyridine as probe (Py-IR), thermogravimetric analysis (TGA) with pyridine/2,6-di-tert-butylpyridine as a probe (Py/dTBpy-TGA), HR-TEM, and XPS. XRD confirmed the presence of the tungsten bronze phase (H_0.53WO₃), which enhances glycerol conversion and 1,3-PDO selectivity. Increasing the STA-to-β-zeolite ratio up to 0.3 improved both conversion and selectivity, beyond which selectivity declined despite higher conversion. The Pt/0.3STA/β-zeolite catalyst exhibited the highest 1,3-PDO selectivity and productivity due to its strong Brønsted acidity, enhanced Pt-STA interaction, superior Pt dispersion, and hydrogen spillover. Compared to Pt/β-zeolite, this catalyst increased 1,3-PDO productivity tenfold and selectivity sixfold. After 5 h of reaction at 220 °C and 4 MPa, Pt/0.3STA/β-zeolite catalyst achieved 31.40 % selectivity at 25 % conversion. By contrast, unpromoted Pt/β-zeolite favoured 1,2-PDO formation due to its lower acidity and predominant Lewis acid sites. The effects of glycerol concentration, temperature, H₂ pressure, catalyst composition, Pt loading, and reaction time were also investigated to determine optimal conditions. Finally, a reaction mechanism for 1,3-PDO synthesis from glycerol is proposed based on reactant-product profiles.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113790"},"PeriodicalIF":4.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773181","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":"Size-tailored MOF fillers in Poly(vinylamine) Matrices: Interfacial engineering for efficient CO2 separation membranes","authors":"Rou Wen ,&nbsp;Qingqing Ye ,&nbsp;Qi Wang ,&nbsp;Xu Li ,&nbsp;Dongfang Guo ,&nbsp;Lianbo Liu ,&nbsp;Shiwang Gao ,&nbsp;Liqiang Luo ,&nbsp;Achao Cheng ,&nbsp;Tong Wu ,&nbsp;Meiling Dou","doi":"10.1016/j.micromeso.2025.113791","DOIUrl":"10.1016/j.micromeso.2025.113791","url":null,"abstract":"<div><div>The development of high-efficiency CO₂ separation membranes represents a critical pathway toward achieving the goal of carbon neutrality. In this work, we present a size-controlled strategy to fabricate a high-performance mixed matrix membrane (MMM) using poly (vinylamine) (PVAm) matrices incorporated with zeolitic imidazolate framework (ZIF-8) filler (size range: 98–1200 nm). Systematic investigation reveals that ZIF-8 particle size critically governs interfacial compatibility with the PVAm matrix, directly impacting CO₂ separation efficiency. Both significantly larger or smaller particles than 130 nm tend to induce non-selective interfacial voids at the polymer-filler interface. Optimal performance is achieved with 130 nm ZIF-8 fillers, which exhibits superior dispersion stability in PVAm solution, as evidenced by the highest zeta potential value. The resultant MMM exhibits high separation performance under 0.1 MPa feed pressure, achieving a CO₂ permeability of 455.06 GPU and CO₂/N₂ selectivity of 42.36, higher than those of the pure PVAm-based membranes without ZIF-8 filler. This work provides valuable guidance for the design of high-performance CO₂ separation membranes, advancing the development of sustainable carbon management technologies.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113791"},"PeriodicalIF":4.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810459","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":"Mercury intrusion porosimetry analysis of coal dust adsorption characteristics on exfoliated graphite","authors":"Jinwei Qiu ,&nbsp;Chen Sun ,&nbsp;Wenjing Hao ,&nbsp;Hao Xu ,&nbsp;Bingyou Jiang ,&nbsp;Liang Zhou ,&nbsp;Mingyun Tang ,&nbsp;Ruxiang Qin","doi":"10.1016/j.micromeso.2025.113792","DOIUrl":"10.1016/j.micromeso.2025.113792","url":null,"abstract":"<div><div>This study aimed to develop a cost-effective adsorption material for coal dust suppression using bituminous coal as the research subject. Three graphite-based materials were investigated: expandable graphite (EG), exfoliated graphite (ExG), and exfoliated graphite powder (ExGp). A comprehensive evaluation was conducted through coal dust adsorption and capture experiments, mercury intrusion porosimetry (MIP), and scanning electron microscopy (SEM) to examine their dust suppression performance and characterize their pore structures. The results showed that ExG exhibited superior adsorption capacity, with ExG-80 achieving a saturated adsorption capacity of 0.3009 g/g and an adsorption ratio of 60.18, 5.97 and 7.68 times higher than EG and ExGp respectively. In dust capture tests, performance followed the order ExG-80 &gt; ExG-50 &gt; ExG-10, with ExG-80 reaching a remarkable 99.33 % capture efficiency at 0.09 g/mL concentration. ExG's highly porous structure, dominated by well-developed macropores and mesopores, significantly outperforming EG and ExGp. Fractal analysis revealed smoother percolation pores in ExG and ExGp compared to EG. SEM images confirmed ExG's loose, worm-like structure with interconnected graphite flakes and honeycomb-like micropores. A strong positive correlation was observed between adsorption capacity and macropore/mesopore volume, highlighting the critical role of pore structure in dust capture.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113792"},"PeriodicalIF":4.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144779817","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":"Elucidating active-site cooperativity in Y-Zr/Beta zeolite for acetic acid to isobutene conversion","authors":"Tingting Yan ,&nbsp;Xuechen Zhou ,&nbsp;Zongwei Zhang ,&nbsp;Weili Dai","doi":"10.1016/j.micromeso.2025.113793","DOIUrl":"10.1016/j.micromeso.2025.113793","url":null,"abstract":"<div><div>Isobutene is a valuable chemical intermediate for fuel and polymer production. Although conventional resource relies on petroleum-derived naphtha steam cracking, growing emphasis on sustainable chemistry has driven research toward biomass-based routes, notably <em>via</em> acetic acid conversion process. In this study, a confined dual Lewis acidic Y-Zr/Beta catalyst was utilized for the conversion of acetic acid to isobutene, achieving a high isobutene yield of &gt;60%. Combined spectroscopic and kinetic evidence from <em>in situ</em> DRIFTS experiments, <em>in situ</em> UV–vis spectroscopy, acetic acid and intermediates fed TPSR experiments, as well as intermediates fed catalytic evaluation conclusively identified reaction pathway and probed the roles of Y and Zr active sites for each elementary step in the conversion of acetic acid to isobutene. In this reaction, weak acidic silanol groups, Lewis acidic Y species, and Zr species all contribute to the promotion of both ketonization and cracking reactions, with Zr exhibiting a preference for ketonization and Y slightly dominating in cracking activity. Furthermore, confined Y and Zr species, in interaction with the zeolite matrix, exhibit complementary catalytic performance for aldol condensation. Notably, Y sites demonstrate superior activity compared to Zr sites. The synergistic interaction between silanol groups and dual Lewis acid sites, combined with the spatial constraints imposed by the zeolite framework, leads to significantly improved isobutene yield <em>via</em> acetic acid transformation. This work clarifies the mechanistic roles of various active sites in the acetic acid-to-isobutene cascade reaction and offers practical guidelines for tailoring efficient catalytic systems.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113793"},"PeriodicalIF":4.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144779815","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}