Microporous and Mesoporous Materials最新文献

{"title":"Mesoporous silica nanostructures embedding NIR active plasmonic nanoparticles: Harnessing antimicrobial agents delivery system for photo-assisted eradicating Gram-positive bacteria","authors":"Federica Rizzi ,&nbsp;Elisabetta Fanizza ,&nbsp;Mariangela Giancaspro ,&nbsp;Nicoletta Depalo ,&nbsp;Maria Lucia Curri ,&nbsp;Blanca González ,&nbsp;Montserrat Colilla ,&nbsp;Isabel Izquierdo-Barba ,&nbsp;María Vallet-Regí","doi":"10.1016/j.micromeso.2024.113414","DOIUrl":"10.1016/j.micromeso.2024.113414","url":null,"abstract":"<div><div>Implant-associated bone infection is increasingly emerging as a serious threat due to the high demand for orthopedic implants in our ageing society. Bacteria adhering to the surface of implants are highly resistant to conventional antibiotics and increasingly difficult to kill. In the quest for new antimicrobial strategies, multifunctional antimicrobial nanosystems offer new promise in the treatment of such infections. Herein, the development of mesoporous silica-coated plasmonic nanostructures for the delivery of antimicrobial drug for light-assisted therapy for bone infections is reported. Core@shell structures featuring Cu_2-xS facet triangular nanoplates (NPL) core and a mesoporous silica shell (Cu_2-xS@MSS) were synthesized. Further loading with antimicrobial molecules, such as levofloxacin (Levo) o rifampicin (Rif), allowed to synergistically combine the Cu_2-xS NPL inherent antibacterial photoactivity with the pharmacological effects of the drug. The silica-based nanostructures, synthesized using a microemulsion approach, were thoroughly characterized, and their antibacterial activity explored in terms of inhibition of bacteria growth against <em>Staphylococcus aureus</em>. These results outline future applications of these nanoformulations for the management of bone implant-associated bacterial infections.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113414"},"PeriodicalIF":4.8,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced and rapid remediation of chlorpyrifos from aqueous phase by amine modified mesoporous silica SBA-15: A systematic investigation on sorption kinetics and mechanistic studies","authors":"Subhashree Mohanty,&nbsp;Sushanta Kumar Badamali","doi":"10.1016/j.micromeso.2024.113425","DOIUrl":"10.1016/j.micromeso.2024.113425","url":null,"abstract":"<div><div>Pesticides have become a necessary remedy of contemporary agricultural methods. However, the release of excess pesticides to the water bodies is a growing concern worldwide. Chlorpyrifos (CP), an organophosphate based pesticide used for nearly 50,000 tonnes per year globally, has significantly affected the ecosystem. Herein, we have reported that (3-Aminopropyl)triethoxysilane functionalized SBA-15 (ASBA-15) as an efficient adsorbent to remove CP from its aqueous solution to an extent of 1814 mg g⁻¹ within 20 min. The uptake behavior was studied in detail as a function of adsorbent dosage, contact time, and concentration levels of CP. The adsorption findings were well-fitted into the Langmuir isotherm model and pseudo-second-order kinetics. The estimated values of ΔH⁰ and ΔS⁰ revealed the exothermic and spontaneous nature of the process. The XRD reflections between 2 <span><math><mrow><mi>θ</mi></mrow></math></span> = 0.90–1.8^o, surface area in the ranges of 781–435 m² g⁻¹ and pore diameters between 7.2 and 6.0nm indicated the mesoporous as well as stable structure for SBA-15 and ASBA-15 materials at different stages of studies. FT IR studies evidenced the presence of the ‒NH group at 1541 cm⁻¹ in ASBA-15. Thermogravimetric analysis results supported the grafting of the ‒NH group onto ASBA-15 as well as the efficient adsorption of CP. The appearance of characteristic vibration of CP at 1513 cm⁻¹ in CP@ASBA supported the entrapment of CP within ASBA-15. The adsorption and desorption of CP by ASBA-15 were accomplished for five cycles without significant mass loss, which demonstrated the reusability, stability and reversible nature of the material.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113425"},"PeriodicalIF":4.8,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706866","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":"Effect of linker hybridization on the wetting of hydrophobic metal-organic frameworks","authors":"Eder Amayuelas ,&nbsp;Sandeep Kumar Sharma ,&nbsp;Jaideep Mor ,&nbsp;Luis Bartolomé ,&nbsp;Liam J.W. Johnson ,&nbsp;Davide Caporale ,&nbsp;Andrea Le Donne ,&nbsp;Gianmarco Sigolo ,&nbsp;Łukasz Scheller ,&nbsp;Viviana Cristiglio ,&nbsp;Pawel Zajdel ,&nbsp;Simone Meloni ,&nbsp;Yaroslav Grosu","doi":"10.1016/j.micromeso.2024.113423","DOIUrl":"10.1016/j.micromeso.2024.113423","url":null,"abstract":"<div><div>Wetting-dewetting of nanoporous materials is of key importance for a wide range of natural and technological cases, which include separation, chromatography, ionic channels. Heterogeneous lyophobic systems (HLS) consisting of a lyophobic nanoporous material and a non-wetting liquid are attractive for thermomechanical energy storage, conversion and dissipation under pressure/temperature variations. In recent years, metal-organic frameworks (MOFs) are entering many fields, including those mentioned above due to their wide structural diversity, structural flexibility and high tunability. In this work, we investigate the hitherto unexplored effects of forced wetting (intrusion-extrusion) of a hybrid mixed-linker ZIF-7-8 MOF (Zn-methylimidazole_0.794–benzimidazole_0.206) with water. Surprisingly, despite its structural similarity to ZIF-8, the hybrid ZIF-7-8 MOF demonstrates a non-hysteretic water intrusion-extrusion cycle that is in strong contrast to both ZIF-8 and ZIF-7 MOFs, which have pronounced intrusion-extrusion hysteresis. We used a combination of high-pressure intrusion-extrusion experiments, neutron diffraction structural analysis and atomistic simulations to put forward several hypotheses regarding the observed transformation from shock absorber/bumper behavior of ZIF-8 and ZIF-7 to molecular spring behavior of hybrid ZIF-7-8. These results open a new route for tuning the intrusion-extrusion (wetting-dewetting) hysteresis for numerous applications.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113423"},"PeriodicalIF":4.8,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658628","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":"Fabrication of LTA zeolite core and UiO-66 shell structures via surface zeta potential modulation and sequential seeded growth for zeolite/polymer composite membranes","authors":"Elsa Tsegay Tikue ,&nbsp;Su Kyung Kang ,&nbsp;Hee Ju Ko ,&nbsp;Se Wan Kim ,&nbsp;Abduljelil Worku Sabir ,&nbsp;Pyung Soo Lee","doi":"10.1016/j.micromeso.2024.113413","DOIUrl":"10.1016/j.micromeso.2024.113413","url":null,"abstract":"<div><div>Zeolite-based polymer composites have garnered significant attention for their applications in separation, catalysis, and energy storage, owing to the unique properties of zeolites. The development of core–shell structures provides a promising strategy to enhance these properties, enabling the fine-tuning of zeolite characteristics within composite films. In this study, we present an innovative approach that leverages surface zeta potential differences to facilitate the growth of an organophilic metal–organic framework (MOF) on hydrophilic zeolite surfaces. Specifically, UiO-66 was successfully attached and grown on Linde Type A (LTA) zeolite particles, resulting in the formation of a robust core–shell structure (LTA@UiO-66). This core–shell architecture significantly minimized interfacial voids when embedded into a polyimide (PI, Matrimid® 5218) matrix, yielding composite films (LTA@UiO-66/PI) with superior mechanical integrity and enhanced gas-separation performance. The LTA@UiO-66/PI films demonstrated remarkable ideal selectivity for O₂/N₂ (10.7) and CO₂/CH₄ (47), outperforming traditional LTA/PI composites. These enhancements are attributed to the synergistic effects between the LTA core and the UiO-66 shell, which preserve the molecular sieving capability of the zeolite while ensuring strong adhesion and a void-free interface with the polymer matrix. The findings underscore the significant potential of zeolite-based core–shell structures in advancing industrial applications, particularly in the domains of sustainable gas separation and purification technologies.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113413"},"PeriodicalIF":4.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658595","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":"Influence of elevated temperature and oxygen on the capture of radioactive iodine by silver functionalized silica aerogel","authors":"Ziheng Shen ,&nbsp;Alexander I. Wiechert ,&nbsp;Seungrag Choi ,&nbsp;Austin P. Ladshaw ,&nbsp;Lawrence L. Tavlarides ,&nbsp;Costas Tsouris ,&nbsp;Sotira Yiacoumi","doi":"10.1016/j.micromeso.2024.113412","DOIUrl":"10.1016/j.micromeso.2024.113412","url":null,"abstract":"<div><div>Reprocessing is considered a competent strategy for spent nuclear fuel management, yet radioiodine (¹²⁹I) is emitted in reprocessing off-gas as a hazardous byproduct. Silver functionalized silica aerogel (Ag⁰-aerogel), a promising iodine capture material, experiences a reduction in its capacity after prolonged exposure to off-gas components at elevated temperatures, a phenomenon termed as aging. To fully understand this process, we isolated the contribution of each aging factor, exposing Ag⁰-aerogel samples to N₂ and dry air gas streams, respectively, at 150 °C for different time periods. Aged samples were loaded with I₂ to examine the capacity change and comprehensively characterized to investigate the evolution of their properties. Results show that temperature alone did not alter Ag⁰-aerogel's capacity but triggered Ag⁰ nanoparticles sintering and generated organic sulfur species. The presence of O₂ reduced the capacity by ∼20 %, causing (i) formation of silver sulfide (Ag₂S) crystals and (ii) oxidation of Ag-thiolate (Ag-S-r) to Ag sulfonate (Ag-SO₃-r). Given that Ag₂S readily adsorbs I₂, the formation of Ag-SO₃-r is the major inhibitor for iodine adsorption. This hypothesis was supported by density functional theory (DFT) simulations. These findings unraveled key mechanisms of Ag⁰-aerogel aging, which are useful in the development of materials that withstand realistic spent-nuclear-fuel-reprocessing off-gas conditions.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113412"},"PeriodicalIF":4.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658630","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":"Catalytic COS formation on ion-exchanged LTA zeolites during adsorption","authors":"Sebastian Pfeifer ,&nbsp;Christoph Pasel ,&nbsp;Christian Bläker ,&nbsp;Tobias Eckardt ,&nbsp;Nele Klinkenberg ,&nbsp;Jakob Eggebrecht ,&nbsp;Kristin Gleichmann ,&nbsp;Dieter Bathen","doi":"10.1016/j.micromeso.2024.113408","DOIUrl":"10.1016/j.micromeso.2024.113408","url":null,"abstract":"<div><div>In this study, the catalytic reaction of H₂S and CO₂ to COS and H₂O during the adsorptive treatment of a model natural gas on modified Linde type-A (LTA) zeolites is investigated. Breakthrough curves of all 4 components were measured at 25 °C in a fixed bed adsorber on eight NaA and CaNaA zeolites with different calcium exchange ratios. The COS breakthrough curves are discussed with regard to the properties of the materials in the exchange series (number of cations, cation position, cation type). The COS curves reveal that catalytic formation of COS occurs at cation positions II and III, whereas no COS formation occurs at position I. Ca²⁺-ions are more catalytically active than Na⁺-Ions due to their higher ionic charge. The quantities of COS formed prove that the reaction water plays a significant role in the termination of the reaction. The reaction water adsorbs on the catalytically active cations so that no further COS formation can occur. The feed water, on the other hand, mainly leads to a displacement of the previously adsorbed components (CO₂, H₂S, COS).</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113408"},"PeriodicalIF":4.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658594","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":"Study of the structure guide mechanism of solid phase synthesis of CAN zeolite from coal gasification slag and its fixation of the Cr6+ structure in wastewater","authors":"Mei Yang ,&nbsp;Yu Li ,&nbsp;Xiaohui Shi ,&nbsp;Ning Fen ,&nbsp;Lu Ma ,&nbsp;Wenxin Ji ,&nbsp;Yi Xiao ,&nbsp;Keren Shi ,&nbsp;Yonggang Sun ,&nbsp;Yuanyuan Li ,&nbsp;Yulong Ma","doi":"10.1016/j.micromeso.2024.113410","DOIUrl":"10.1016/j.micromeso.2024.113410","url":null,"abstract":"<div><div>The generation of a large amount of coal gasification coarse slag (CGCS) restricts the sustainable development of the modern coal chemical industry. This paper uses CGCS as raw material, adopts a solid phase synthesis method, saves water resources, is a new method of synthesizing zeolite with low secondary pollution. Different types of anions were used to induce the synthesis of zeolites. Using XRD, FT-IR, ²⁷Al-NMR, ²⁹Si-NMR, BET, SEM, and experimental research methods, the activation and depolymerization of CGCS in the solid phase reaction and the guiding role of anions in crystal growth were studied. The results revealed that the anionic structure with triple rotational axis symmetry can induce the synthesis of single-phase CAN zeolite. Using this rule, CAN zeolite was synthesized using CGCS as raw material and Cr⁶⁺ containing wastewater with triple rotation axis symmetry as the structural guide agent, and Cr⁶⁺ in wastewater was structurally fixed. Compared to the adsorption effect of CGCS on Cr⁶⁺, the results showed that the synthesized CAN zeolite was found to effectively fix Cr⁶⁺ (74.98 mg/g) from wastewater, which was much higher than that of CGCS (24.85 mg/g).</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113410"},"PeriodicalIF":4.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658612","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":"Artificial intelligence -driven insights into bisphenol A removal using synthesized carbon nanotubes","authors":"Abd-Alkhaliq Salih Mijwel ,&nbsp;Nur Irfah Mohd Pauzi ,&nbsp;Haiyam Mohammed Alayan ,&nbsp;Haitham Abdulmohsin Afan ,&nbsp;Ali Najah Ahmed ,&nbsp;Mustafa M. Aljumaily ,&nbsp;Mohammed A. Al-Saadi ,&nbsp;Ahmed El-Shafie","doi":"10.1016/j.micromeso.2024.113411","DOIUrl":"10.1016/j.micromeso.2024.113411","url":null,"abstract":"<div><div>Water quality nowadays, under climate change, has become a risk and challenging problem to save water from deterioration. Advanced solutions such as nanomaterials and artificial intelligence for simulation have become some of the best and essential solutions. Therefore, this study assessed the artificial intelligence models' accuracy in simulating the elimination of Bisphenol A (BPA) using synthesized carbon nanotubes (CNTs). We concluded that the pseudo-second-order model's (R2) correlation coefficient is (0.999) significantly higher than the other models. Because the findings between the Model and Actual Values are so accurate, the adsorption of BPA on CNT could be modeled using the pseudo-second-order model, qe = 144.928(mg/g) and K2 = 0.0016. The correlation coefficient of Pseudo-First-Order model's (R2) is (0.825) qe = 27.107(mg/g) and K1 = 0.0161, and the Intraparticle diffusion model's (R2) is (0.821),qe = 151.98(mg/g) and Kd = 2.4. The Langmuir model performed the best in isothermal experiments, with correlation coefficients of R2 = 0.9441, qm = 181.81, and RL = 0.0375. Based on the information provided, we may conclude that the Langmuir model accounts for more BPA adsorption than the other models. We employed the feedforward neural network (FFNN) and the recurrent neural network (RNN). The FFNN achieved a coefficient of 0.971, while the RNN obtained a higher correlation coefficient of 0.98.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113411"},"PeriodicalIF":4.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658539","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":"Preparation and catalytic performance of nano beta zeolites for Friedel–Crafts acylation at low temperature","authors":"Huapeng Yan ,&nbsp;Yin Yang ,&nbsp;Qi Zhou ,&nbsp;Siqi Shao ,&nbsp;Meihua Zhu ,&nbsp;Xiangshu Chen ,&nbsp;Hidetoshi Kita","doi":"10.1016/j.micromeso.2024.113409","DOIUrl":"10.1016/j.micromeso.2024.113409","url":null,"abstract":"<div><div>The nano Beta zeolites were successfully prepared by secondary hydrothermal synthesis, which exhibited excellent and stable catalytic performance in the Friedel-Crafts acylation of anisole/thioanisole at low temperature. Effects of reaction temperature and reactants molar ratio on the catalytic performance of the nano Beta zeolites were systematically investigated in this work. Acetic anhydride conversion and 4-methoxypropiophenone selectivity were 77.34 % and 100 % at 313 K, both acetic anhydride conversion and p-(methylthio) acetophenone selectivity were 100 % at 393 K. Simple calcination could recover catalytic performance of the nano Beta zeolites. Furthermore, Kinetic studies revealed that the catalytic reaction followed Langmuir-Hinshelwood mechanism, and activation energy of the Friedel-Crafts acylation of anisole and acetic anhydride with the nano Beta zeolites was only 41.52 kJ/mol.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113409"},"PeriodicalIF":4.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706338","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 pore structure on the local and nanoscale mobility of anisole and guaiacol in commercial zeolite catalysts","authors":"K.S.C. Morton ,&nbsp;M. Appel ,&nbsp;C.L.M. Woodward ,&nbsp;J. Armstrong ,&nbsp;A.J. O’Malley","doi":"10.1016/j.micromeso.2024.113388","DOIUrl":"10.1016/j.micromeso.2024.113388","url":null,"abstract":"<div><div>The dynamical behaviour of common lignin derivatives anisole and guaiacol within commercial acidic zeolite catalysts was investigated using quasielastic neutron scattering (QENS) and molecular dynamics (MD) simulations, to understand the diffusion mechanisms of simpler lignin-derived compounds in potential industrial catalysts for their conversion into value-added fuels and chemicals. QENS experiments probing timescales of <span><math><mo>∼</mo></math></span>340 ps observed and quantified localised jump diffusion within the frameworks of industrial acidic H-Y and H-Beta samples (Si/Al = 15 and 12.5 respectively), and methyl rotations which differed in rate between systems. As the zeolite pore diameter increased from H-Beta to H-Y, and as molecular size decreased from guaiacol to anisole, an increase in the proportion of diffusing molecules was observed by a factor of 2–3 across the temperature range. Faster rates of diffusion, longer jump distances, and expanded regions of confined diffusion were observed for the smaller anisole molecule in both frameworks and for both molecules in H-Y over H-Beta, indicating that the ratio between catalyst pore diameter and molecular size significantly affects local diffusivity in these catalysts. QENS observables generated from the MD simulations over the experimental timescale reproduced this confined diffusion, along with the trends in mobility with molecular size and framework topology. Upon probing an extended nanosecond timescale with the MD, anisole still diffused more quickly than guaiacol in both zeolites, and guaiacol diffused more quickly in H-Y than in H-Beta as per the localised motions. However, in contrast with experimentally observed/modelled localised motions, nanoscale diffusion of anisole was faster in H-Beta than in H-Y due to the straight channels of H-Beta facilitating continuous diffusion over the nanoscale, whereas in H-Y the diffusion rate beyond the confining region was slower due to the barriers to jumping between supercages. In addition to its larger molecular size, guaiacol’s hydroxyl group allowed for stronger interactions with the zeolite Brønsted acid sites than the methoxy group which both molecules possess, hindering diffusion further. The study highlights the complex interplay between molecular shape, functionality, steric pore hindrance and acid site interactions on the local and nanoscale mobility of important derivatives of lignin in potential catalysts for their conversion to fuels and useful chemicals.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"383 ","pages":"Article 113388"},"PeriodicalIF":4.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658596","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}