Microporous and Mesoporous Materials最新文献

{"title":"One-step synthesis of hierarchical Ti-MCM-41/MFI composites for cyclohexene epoxidation reactions","authors":"Guojun Lv ,&nbsp;Xuyang Zou ,&nbsp;Yan Chen ,&nbsp;Qing Zhang ,&nbsp;Xubin Zhang ,&nbsp;Fumin Wang","doi":"10.1016/j.micromeso.2024.113319","DOIUrl":"10.1016/j.micromeso.2024.113319","url":null,"abstract":"<div><p>The successful one-pot synthesis of MCM-41/MFI composite is mainly concentrated on the trivalent heteroatom of Al³⁺ and Fe³⁺, however there are almost no reports about the one-pot synthesis of Ti-MCM-41/MFI composite. In this work, we reported the one-pot synthesis of Ti-MCM-41/MFI composite with a temperature-gradient hydrothermal strategy using hexadecyl trimethylammonium bromide CTAB and silicalite-1 seed as structure directing agents as well as ammonia solution as alkali source, and its application as heterogeneous catalyst in the cyclohexene epoxidation reactions. The impact of Si/Ti molar ratio and ammonia dosage as well as CTAB amount on the formation and property of Ti-MCM-41/MFI composite were systematically investigated. In addition, a possible partial transformation mechanism of Ti-MCM-41/MFI composite sample was proposed. The synthesized Ti-HMZ-50-N3.77-Se0.05 sample with ordered mesoporous structure and high content of framework titanium active centers revealed the eminent cyclohexene epoxidation performance, achieving a 32.51 % of cyclohexene conversion and a 61.27 % selectivity of cyclohexene oxide within 5 h of reaction.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113319"},"PeriodicalIF":4.8,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150776","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":"Enhancing dental remineralization and antimicrobial properties with Ag nanoparticles-loaded mesoporous bioactive glass in reinforced dental resins: A one-pot synthesis approach","authors":"Zui-Harng Lee,&nbsp;Ting-Yuan Wei,&nbsp;Hsiu-Mei Lin","doi":"10.1016/j.micromeso.2024.113315","DOIUrl":"10.1016/j.micromeso.2024.113315","url":null,"abstract":"<div><p>Secondary caries develops between the dental filling and the tooth surface because the filling materials lack antibacterial properties. In our study, we successfully created Ag-mesoporous bioactive glass (MBG) with antibacterial properties using a one-pot synthesis method and modified its surface with bisphenol A-glycidyl methacrylate (Bis-GMA). We tested the antibacterial and remineralizing abilities of the resin matrix. The 10 wt% Bis-GMA-Ag-MBG composite resin showed excellent remineralizing and antibacterial abilities, and the presence of Ag nanoparticles did not affect these properties during the photocuring process. Cell viability experiments confirmed that the 10 wt% Bis-GMA-Ag-MBG composite resin is biocompatible. This study emphasizes the potential of Bis-GMA-Ag-MBG (10 wt%) as a new dental composite resin with bioactive, remineralizing, and antibacterial properties, addressing the critical need for durable and preventive dental materials against secondary caries.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113315"},"PeriodicalIF":4.8,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142121704","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":"The effect of adsorbent shaping on the equilibrium and kinetic CO2 adsorption properties of ZIF-8","authors":"Marek Nedoma ,&nbsp;Hassan Azzan ,&nbsp;Marcus Yio ,&nbsp;David Danaci ,&nbsp;Ioanna Itskou ,&nbsp;Alalea Kia ,&nbsp;Ronny Pini ,&nbsp;Camille Petit","doi":"10.1016/j.micromeso.2024.113303","DOIUrl":"10.1016/j.micromeso.2024.113303","url":null,"abstract":"<div><p>To be used at scale, adsorbents must be shaped into macroscopic objects, e.g. pellets, granules, and monoliths. Shaping may involve various processing steps and additives that collectively contribute to the final equilibrium and kinetic sorption properties of the adsorbent. Understanding the fundamental links between these processing steps and the resulting sorption performance is needed to rationalise the design of shaped adsorbents. Our study aims to advance the state of knowledge in this area. By focusing on ZIF-8, a prototypical metal organic framework (MOF), and CO₂, a common small gas adsorbate, we compared a commercial binderless ZIF-8 extrudate and two purpose-made ZIF-8 pellets shaped with a blend of binders. We used analytical, spectroscopic, and imaging techniques to characterise the samples’ chemical, textural, and morphological properties. In addition, we collected equilibrium and kinetic CO₂ adsorption data at 283, 293, and 303 K and up to 1 bar. The binderless ZIF-8 extrudate exhibited a homogeneous structure with BET area, micro- and meso-porosity only slightly reduced compared to ZIF-8 powder. The ZIF-8 pellets also maintained the overall BET area of the ZIF-8 powder, but displayed enhanced macroporosity and skeletal density as well as reduced microporosity – features that likely result from the pressure-induced strains of pelletisation. The extrudates are much less mechanically robust than the pellets. All samples displayed CO₂ adsorption capacity in line with the CO₂ uptake of their respective components. The CO₂ kinetics measurements reveal clear distinctions between binderless ZIF-8 extrudate and ZIF-8 pellets, the latter indicating a behaviour associated with the additional presence of macropores. Our study presents quantifiable evidence for the effect of adsorbent shaping on gas adsorption equilibria and kinetics, providing a valuable resource for preliminary process design.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113303"},"PeriodicalIF":4.8,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387181124003251/pdfft?md5=71c145e17b5af6ca70d6475619ca12da&pid=1-s2.0-S1387181124003251-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural stability and adsorption behaviour of CO2-loaded pure silica CHA and ITW zeolites upon compression","authors":"G. Bera ,&nbsp;P. Botella ,&nbsp;J. Pellicer-Porres ,&nbsp;D. Diaz-Anichtchenko ,&nbsp;D. Errandonea ,&nbsp;O. Gomis ,&nbsp;R. Oliva ,&nbsp;J. Ibañez ,&nbsp;F. Alabarse ,&nbsp;S. Valencia ,&nbsp;F. Rey ,&nbsp;A. Otero-de-la-Roza ,&nbsp;D. Santamaria-Perez","doi":"10.1016/j.micromeso.2024.113317","DOIUrl":"10.1016/j.micromeso.2024.113317","url":null,"abstract":"<div><p>The present study investigates the structural stability and adsorption behavior of ultrahigh CO₂-loaded pure-silica zeolites chabazite (CHA) and ITQ-12 (ITW) under high pressure conditions. To analyze these properties, we have utilized <em>in situ</em> synchrotron-based X-ray powder diffraction techniques. Lattice indexation provides information of the filling process and, through Rietveld refinements and Fourier recycling methods, we have been able to (i) determine the location and amount of guest carbon dioxide molecules within the cavities of pure-SiO₂ CHA zeolite and (ii) tentatively determine that within the channels of the porous pure-SiO₂ ITW framework. The filling of the zeolite pores with CO₂ molecules was found to have a positive impact on the structural stability of both CHA and ITW under compression, which do not undergo pressure-induced amorphization up to 12.2 GPa and 15.9 GPa, respectively. Interestingly, low compressibility takes place in CHA zeolite below 4 GPa during CO₂ loading and a second-order phase transition occurs in CO₂-filled ITW zeolite at 2.1 GPa. These results highlight the influence of CO₂ adsorption on the compressibility behavior of these zeolites. Overall, our study provides detailed insights into the structural behavior of CO₂-loaded CHA and ITW under high pressure and allows comparison with other pure silica zeolites described in the literature.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113317"},"PeriodicalIF":4.8,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387181124003391/pdfft?md5=a8adcb2c0ce139587c1289f9a5f532df&pid=1-s2.0-S1387181124003391-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solid-state microwave assisted batch and flow synthesis, and life cycle assessment, of titanium containing UVM-7 mesoporous silica","authors":"Cristina Rodríguez-Carrillo ,&nbsp;Miriam Benítez ,&nbsp;Marta González-Fernández ,&nbsp;Ruth de los Reyes ,&nbsp;Sonia Murcia ,&nbsp;Jamal El Haskouri ,&nbsp;Pedro Amorós ,&nbsp;Jose V. Ros-Lis","doi":"10.1016/j.micromeso.2024.113314","DOIUrl":"10.1016/j.micromeso.2024.113314","url":null,"abstract":"<div><p>UVM-7 is a bimodal mesoporous silica material that can be prepared in a short time with microwave assisted synthesis (MAS). It is prepared following the atrane route, that allows the synthesis of mixed silicas including other elements with homogeneous distribution. We report herein the preparation of Ti-UVM-7 with using the atrane route in combination with MAS with solid-state generators. The synthesis has been optimized and scaled-up in batch. Also, the flow synthesis has been developed. These materials have not been prepared before using solid-state generators, nor microwave-assisted flow chemistry. The materials have been characterized by XRD, N₂ adsorption-desorption, TEM, EDX, Raman, and Z potential. The materials can be prepared in less than 10 min with a Si/Ti ratio of up to 3.8, and a homogeneous Ti distribution within the UVM-7 silica structure. Scaled-up synthesis produces 33 g of Ti-UVM-7 in 10 min and 12 g h⁻¹ in batch and flow synthesis respectively. The optical properties and sun protection factor of the resulting materials were studied. The band gap decreases as titanium concentration increases, reaching 4.1 eV for the highest concentration. Life Cycle Assessment confirms a strong reduction in the impact derived from the scale-up with similar values of approximately 10 points in the single score for the preparation of 1 kg of Ti-UVM-7.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113314"},"PeriodicalIF":4.8,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387181124003366/pdfft?md5=e126b1b13c3b610137345f4edcc91d06&pid=1-s2.0-S1387181124003366-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142099400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simultaneous adsorption of selected endocrine-disrupting compounds at trace level of concentration by using novel calcium-based metal-organic framework","authors":"Fahren Fazzer Sukatis ,&nbsp;Muhammad Raznisyafiq Razak ,&nbsp;Ley Juen Looi ,&nbsp;Hong Ngee Lim ,&nbsp;Mohd Basyaruddin Abdul Rahman ,&nbsp;Ahmad Zaharin Aris","doi":"10.1016/j.micromeso.2024.113316","DOIUrl":"10.1016/j.micromeso.2024.113316","url":null,"abstract":"<div><p>The existence of newly identified water contaminants, such as endocrine-disrupting substances (EDCs), in polluted water sources represents substantial environmental and health concerns. Over novel mixed-linker porous calcium-based metal-organic frameworks (Ca-MIX), the simultaneous adsorptive removal of 17-ethynylestradiol (EE2), perfluorooctanoic acid (PFOA), and bisphenol A (BPA) from aqueous solutions has been studied in terms of adsorption kinetics, adsorption isotherms, and water chemistry effects. The adsorption isotherm and kinetics fit the Langmuir model well and followed pseudo-second-order kinetics. Generally, all three compounds adsorb over Ca-MIX depending on the chemical properties of both the adsorbate–adsorbent and water matrix chemistry. Electrostatic and hydrophobic interactions may explain the adsorption mechanism between EDCs and Ca-MIX. The order from the best to worst removal efficiency was EE2 &gt; PFOA &gt; BPA when Ca-MIX was used as the adsorbent. In conclusion, it can be suggested that this material could be used as an adsorbent capable of removing harmful emerging contaminants in water at trace exposure levels.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113316"},"PeriodicalIF":4.8,"publicationDate":"2024-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142087703","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":"Analysis of catalytic sites in FeY zeolite prepared by sono-assisted exchange of iron (II) ions","authors":"Víctor Alfredo Reyes Villegas ,&nbsp;Jesús Isaías De León Ramirez ,&nbsp;Luis Pérez-Cabrera ,&nbsp;Sergio Pérez-Sicairos ,&nbsp;José Román Chávez-Méndez ,&nbsp;Vitalii Petranovskii","doi":"10.1016/j.micromeso.2024.113306","DOIUrl":"10.1016/j.micromeso.2024.113306","url":null,"abstract":"<div><p>In the refining industry, Y-type faujasite (FAU) plays an irreplaceable role, being widely used to convert crude oil into more valuable products such as gasoline. However, the demand for fuels and chemicals stimulates the search for alternatives, showing the applications of FAU beyond producing value-added chemicals from petroleum-based derivatives. These alternative applications are further enhanced from active sites that emerge in zeolites when iron is incorporated by a sonochemical treatment. Given that ultrasonic irradiation promotes mass transfer, uniform coverage of active sites is expected to produce more efficient catalysts. Likewise, Fe-zeolites catalyze a wide range of reactions in mild conditions, linked to the research of bio-refinery, biomimicry and environmental remediation. This work explores the potential of a Fe-Y zeolite prepared by a sono-assisted ion exchange method in different applications: biomass conversion (lactose hydrolysis), enzyme mimetic materials (partial oxidation of benzene to phenol) and transformation of renewable energy (photodegradation of nitrobenzene and rhodamine B). The modification of FAU was performed at different sonication times 5, 15, 30 and 120 min and characterized by X-ray diffraction analysis (XRD), scanning electron microscopy (SEM), N₂ adsorption-desorption isotherms, magnetic and non-magnetic thermogravimetric analysis (MTGA and TGA), zeta potential (ζ), Fourier-transformed Infrared (ATR-FTIR), and ultraviolet–visible diffuse reflectance spectroscopy (UV–Vis DRS). Finding that the modification of zeolite Y with Fe species enhances its activity for the tested applications, owing their catalytic activity primarily to α-Fe (II) sites. Presenting the sono-assisted ion exchange method as an alternative for introducing Fe species and enhancing the catalytic activity of zeolites.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113306"},"PeriodicalIF":4.8,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387181124003287/pdfft?md5=1d1e1fb1eacb6fc6534bcf53a8a5eab6&pid=1-s2.0-S1387181124003287-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142076361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of 3D hierarchical flower-like calcium sulfate microspheres for cadmium removal from wastewater","authors":"Hengdiao Xu ,&nbsp;Chang Chen ,&nbsp;Yanxin Chen ,&nbsp;Shaowu Jiu ,&nbsp;Yan Liu","doi":"10.1016/j.micromeso.2024.113304","DOIUrl":"10.1016/j.micromeso.2024.113304","url":null,"abstract":"<div><p>Novel three-dimensional hierarchical flower-like calcium sulfate microspheres (CSMs) were successfully prepared with the assistance of polyethylene glycol, trisodium citrate, and polyacrylic acid. The CSMs were monodispersed as flower-like microspheres constructed from interspersed nanosheets. Their average diameter and Brunauer–Emmett–Teller specific surface area were 15 μm and 16.09 m²/g, respectively. The prepared CSMs were employed as adsorbents in cadmium (Cd(II)) removal from wastewater and their Cd(II) adsorption performances were analyzed. The adsorption kinetic data were best fitted to the pseudo-first-order kinetic model and the experimental isotherm data were precisely fitted to the Freundlich isothermal model. The maximum adsorption capacity of the CSMs could reach up to 18.13 mg/g at 293 K under neutral conditions, affirming the potential utility of the CSMs in Cd(II) removal from wastewater.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113304"},"PeriodicalIF":4.8,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142040632","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":"Organic template-free synthesis of CHA zeolite by hydrothermal conversion of magadiite with the assistance of seeds and an investigation of crystallization mechanism","authors":"Shoulei Zhang ,&nbsp;Jingnan Hu ,&nbsp;Yu Wang ,&nbsp;Tianming Lv ,&nbsp;Xinyi Qu ,&nbsp;Hongyang Zhang ,&nbsp;Changgong Meng","doi":"10.1016/j.micromeso.2024.113297","DOIUrl":"10.1016/j.micromeso.2024.113297","url":null,"abstract":"<div><p>This study aims to explore the process of pure CHA zeolite production by a hydrothermal magadiite transformation method, with the chemical formulation of 36 NaOH: 40 SiO₂: Al₂O₃: 400H₂O, running for 7 h at 80 °C with 12 wt% seeds. Considering various synthesis factors such as NaOH/SiO₂, temperature, and seeds dosage etc., XRD, SEM, FT-IR, Solid-state MAS NMR and ESI-MS were applied to investigated to discuss the transformation behavior and mechanism in both solid and liquid phase. The results indicated that the changes of secondary building units had a formation sequence progresses from 6 R s to D6Rs, and oligomers in liquid phases would take part in the formation of CHA framework. In conclusion, the study demonstrates a novel pathway for the highly efficient and green synthesis of CHA zeolite via seed-assisted hydrothermal conversion of magadiite.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"380 ","pages":"Article 113297"},"PeriodicalIF":4.8,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142048317","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":"Free volume theory of self-diffusion in zeolites: Molecular simulation and experiment","authors":"Wanda Kellouai ,&nbsp;Patrick Judeinstein ,&nbsp;Marie Plazanet ,&nbsp;Jean-Marc Zanotti ,&nbsp;Quentin Berrod ,&nbsp;Martin Drobek ,&nbsp;Anne Julbe ,&nbsp;Benoit Coasne","doi":"10.1016/j.micromeso.2024.113305","DOIUrl":"10.1016/j.micromeso.2024.113305","url":null,"abstract":"<div><div>Neutron scattering and molecular dynamics are used to unravel the microscopic mechanisms that govern methane diffusion in MFI zeolite (silicalite-1). First, using neutron scattering for silicalite-1 loaded with different methane amounts, we analyze the experimental dynamic structure factor <span><math><mrow><mi>S</mi><mrow><mo>(</mo><mi>q</mi><mo>,</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> in terms of molecular rotations and translations. While the rotational diffusion is found to be nearly independent of the zeolite loading, the translational diffusivity drastically decreases with the adsorbed amount. To gain insights into the diffusion mechanisms, trajectories obtained using molecular dynamics simulations are analyzed by determining mean square displacements <span><math><mrow><mo>〈</mo><mi>Δ</mi><msup><mrow><mi>r</mi></mrow><mrow><mn>2</mn></mrow></msup><mrow><mo>(</mo><mi>t</mi><mo>)</mo></mrow><mo>〉</mo></mrow></math></span> and incoherent scattering functions <span><math><mrow><mi>F</mi><mrow><mo>(</mo><mi>q</mi><mo>,</mo><mi>t</mi><mo>)</mo></mrow></mrow></math></span>. We also determine how anisotropy affects diffusion by considering independently the <span><math><mi>x</mi></math></span>, <span><math><mi>y</mi></math></span> and <span><math><mi>z</mi></math></span> directions. While the activation energy for diffusion is found to be weakly dependent on methane loading, the self-diffusivity decreases as the loading increases. Both the experimental and molecular simulation results suggest that steric repulsion between confined molecules – which increases as the loading increases – drastically affects diffusion. Using a free volume theory, we provide a simple formalism to predict consistently diffusion in the internal porous network of MFI zeolite. To demonstrate the applicability of this simple yet robust framework, we show that the free volume theory accurately captures diffusion in each direction of space but also when the size of the adsorbate molecule is arbitrarily increased.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"381 ","pages":"Article 113305"},"PeriodicalIF":4.8,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441476","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}