Microporous and Mesoporous Materials最新文献

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Tailoring of mesostructured alumina properties by the one pot incorporation of fluorine 通过一锅加入氟来调整介结构氧化铝的性能
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-07 DOI: 10.1016/j.micromeso.2025.113937
Jean-Luc Blin , Sylvette Brunet , Laure Michelin , Séverinne Rigolet , Jean Dominique Comparot , Bénédicte Lebeau
{"title":"Tailoring of mesostructured alumina properties by the one pot incorporation of fluorine","authors":"Jean-Luc Blin ,&nbsp;Sylvette Brunet ,&nbsp;Laure Michelin ,&nbsp;Séverinne Rigolet ,&nbsp;Jean Dominique Comparot ,&nbsp;Bénédicte Lebeau","doi":"10.1016/j.micromeso.2025.113937","DOIUrl":"10.1016/j.micromeso.2025.113937","url":null,"abstract":"<div><div>In this study, to modulate the properties of mesostructured alumina synthetized by combining the sol-gel process and the surfactant templating mechanism, the introduction of fluorine has been carried out through a one step process using ammonium fluoride as fluorinating agent.</div><div>Small angle x-ray scattering, X-ray diffraction, <sup>19</sup>F, <sup>27</sup>Al NMR and manometry nitrogen adsorption-desorption analyses show that even after heating at 500 °C, amorphous mesostructured aluminum (hydr)oxyfluoride with an intrinsic mesoporosity are obtained for NH<sub>4</sub>F concentration in water lower than 112.5 g L<sup>−1</sup>.</div><div>With the increase in the fluorine content, the mesostructuration is lost. For materials recovered after removal of the porogen agent (Pluronic P123) by Soxhlet extraction, aluminum (hydr)oxyfluoride hydrate Al<sub>2</sub>(OH)<sub>2.76</sub>F<sub>3.24</sub>(H<sub>2</sub>O) and ammonium fluoroaluminates, are detected by XRD. When the extracted materials are calcined at 500 °C, ammonium fluoroaluminates are decomposed into AlF<sub>3</sub> and AlF<sub>1.96</sub>(OH)<sub>1.04</sub> is also detected. Because of the presence of the crystalline phases, the intrinsic porosity vanishes and the mesoporosity is mainly inter-aggregates.</div><div>Adsorption of pyridine followed by infrared spectroscopy reveals that whatever the fluorine content, no Brønsted acid site is present. The concentration of the Lewis acid sites first increases to reach a maximum value around 0.8 μmol m<sup>−2</sup> for a NH<sub>4</sub>F concentration in water of 112.5 g L<sup>−1</sup>, then it reaches a plateau.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113937"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145518361","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}
引用次数: 0
Ni-NaY zeolite-modified polyethersulfone membranes for sustainable water treatment: Enhanced flux, contaminant rejection, and life cycle assessment 用于可持续水处理的Ni-NaY沸石改性聚醚砜膜:增强通量,污染物排斥和生命周期评估
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-21 DOI: 10.1016/j.micromeso.2025.113958
Sayedali Mirkhalafi , Bayramali Mohammadnezhad , Milad Mousazadehgavan , Ali Altaee , Mohammadali Kiehbadroudinezhad , Homa Hosseinzadeh-Bandbafha , Khalid Hashim , Mohsen Mohammadi
{"title":"Ni-NaY zeolite-modified polyethersulfone membranes for sustainable water treatment: Enhanced flux, contaminant rejection, and life cycle assessment","authors":"Sayedali Mirkhalafi ,&nbsp;Bayramali Mohammadnezhad ,&nbsp;Milad Mousazadehgavan ,&nbsp;Ali Altaee ,&nbsp;Mohammadali Kiehbadroudinezhad ,&nbsp;Homa Hosseinzadeh-Bandbafha ,&nbsp;Khalid Hashim ,&nbsp;Mohsen Mohammadi","doi":"10.1016/j.micromeso.2025.113958","DOIUrl":"10.1016/j.micromeso.2025.113958","url":null,"abstract":"<div><div>The development of advanced mixed-matrix membranes incorporating microporous and mesoporous fillers offers a promising route to improve water purification performance and sustainability. In this study, polyethersulfone (PES) membranes were modified with Ni-exchanged NaY zeolite (0.3–40 wt%) and systematically evaluated for flux, contaminant rejection, and environmental impact. Structural characterization using FTIR, XRD, SEM, EDX, and TGA confirmed the successful integration of zeolite particles within the polymer matrix, leading to enhanced porosity and thermal stability. Among the series, the PES-Z<sub>1</sub> membrane (1 wt% Ni-NaY) exhibited the most balanced performance, achieving pure water fluxes of 64.6–82.3 L/m<sup>2</sup>.h at 1–5 bar and flux recovery of 93.9 %. It demonstrated moderate salt rejection (47–52 %) but high removal efficiencies for pharmaceuticals (up to 97 %) and heavy metals (Pb, Cd, As &gt;89 %) via combined size-exclusion and electrostatic interactions. Life cycle assessment (ReCiPe 2016) revealed that PES-Z<sub>1</sub> achieved significant reductions in global warming potential (39 %) and resource depletion compared with unmodified PES, while excessive loading (≥20 wt%) increased environmental burden due to zeolite agglomeration and reduced functional performance. These findings highlight the role of microporous Ni-NaY zeolite in optimizing transport pathways and active sites, providing both enhanced separation performance and sustainability benefits. The study demonstrates that judicious incorporation of zeolite into polymeric membranes can deliver high-efficiency, low-impact solutions for the removal of pharmaceuticals and heavy metals from wastewater, with potential scalability for sustainable water treatment applications.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113958"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569429","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}
引用次数: 0
Challenging the deactivation resistance of Co/Cu-dendritic ZSM-5 zeolites in methane pyrolysis for clean hydrogen 挑战Co/ cu枝晶ZSM-5沸石在甲烷热解制氢过程中的失活抗性
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-13 DOI: 10.1016/j.micromeso.2025.113939
Bruna P. Nicola , Elena A. Giner , María Romay , María del Mar Alonso-Doncel , Katia Bernardo-Gusmão , Gema Gómez-Pozuelo , Patricia Pizarro , David P. Serrano
{"title":"Challenging the deactivation resistance of Co/Cu-dendritic ZSM-5 zeolites in methane pyrolysis for clean hydrogen","authors":"Bruna P. Nicola ,&nbsp;Elena A. Giner ,&nbsp;María Romay ,&nbsp;María del Mar Alonso-Doncel ,&nbsp;Katia Bernardo-Gusmão ,&nbsp;Gema Gómez-Pozuelo ,&nbsp;Patricia Pizarro ,&nbsp;David P. Serrano","doi":"10.1016/j.micromeso.2025.113939","DOIUrl":"10.1016/j.micromeso.2025.113939","url":null,"abstract":"<div><div>ZSM-5 zeolites with dendritic nanoarchitecture has been recently developed, showing outstanding accessibility due to its singular multilevel porosity, high connectivity and preferential location of the acid sites on the external surface. The present work provides insights on how these features impact also positively on their resistance against deactivation by coke deposition. To that end, a variety of dendritic ZSM-5 samples, incorporating Co and Cu species, have been tested as catalysts in methane pyrolysis, being compared with several reference samples. This process is an interesting route for the production of clean (CO<sub>x</sub>-free) hydrogen but also a strongly demanding reaction due to the huge amounts of carbon being formed and deposited over the catalyst. Using a thermobalance at different temperatures, the Co/Cu-containing dendritic zeolites exhibited very short induction times, fast kinetics, and high hydrogen selectivity, due to the good dispersion achieved of the metallic species, as demonstrated by XPS measurements. In addition, the dendritic nanoarchitecture promotes the outward growth of large carbon deposits, thus attenuating deactivation. Consequently, the dendritic catalysts retained significant activity even after carbon/catalyst ratios as high as 5.7 w/w for the Co-Al-MFI (d) sample. Moreover, in fixed-bed tests, they showed strong stability and maintained a rather constant methane conversion and high selectivity for hydrogen over time on stream.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113939"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569428","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}
引用次数: 0
Revealing the promoting effect of ZnO on Cu clusters-embedded in self-pillared pentasil zeolites for CO2 hydrogenation to methanol 揭示了ZnO对自柱五柱沸石中Cu团簇对CO2加氢制甲醇的促进作用
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-25 DOI: 10.1016/j.micromeso.2025.113953
Guangying Fu , Ruiqin Ding , Qiangsheng Guo , Xiaolong Liu , Han Peng , Peng Lu , Dongsen Mao , Valentin Valtchev
{"title":"Revealing the promoting effect of ZnO on Cu clusters-embedded in self-pillared pentasil zeolites for CO2 hydrogenation to methanol","authors":"Guangying Fu ,&nbsp;Ruiqin Ding ,&nbsp;Qiangsheng Guo ,&nbsp;Xiaolong Liu ,&nbsp;Han Peng ,&nbsp;Peng Lu ,&nbsp;Dongsen Mao ,&nbsp;Valentin Valtchev","doi":"10.1016/j.micromeso.2025.113953","DOIUrl":"10.1016/j.micromeso.2025.113953","url":null,"abstract":"<div><div>Despite extensive studies on Cu-ZnO catalysts for CO<sub>2</sub> hydrogenation, the atomic-level understanding of Cu-ZnO interfacial synergy remains elusive due to challenges in controlling the size and spatial distribution of Cu clusters. Well-dispersed Cu clusters with an average diameter of 1.8–3.6 nm, successfully anchored in the mesopores of the self-pillared pentasil zeolite (SPP) with a narrow size distribution, were prepared using the traditional impregnation method. The abundant surface-OH groups in SPP zeolite not only facilitated the high dispersion of Cu clusters but also effectively suppressed undesirable agglomeration of the Cu clusters under reaction conditions. The highest turnover frequency (TOF) of CO<sub>2</sub> conversion (1.64 h<sup>−1</sup>) and space-time yield (STY) of methanol (12.7 mg<sub>MeOH</sub> × h<sup>−1</sup>g<sub>cata</sub><sup>−1</sup>) was achieved on Cu<sub>9.4</sub>-SPP. The incorporation of ZnO significantly enhanced methanol selectivity and CO<sub>2</sub> conversion of CuZn-SPP. The methanol STY over it reached 45.3 mg<sub>Methanol</sub> × h<sup>−1</sup>×g<sub>cata</sub><sup>−1</sup>, which is 3.6 times that of Cu<sub>9.4</sub>-SPP. <em>Quasi-in situ XPS</em> and <em>in situ</em> FTIR results reveal the strong synergistic effect between partial oxidation of the Cu clusters and an interfacial ZnO, enhancing the stability of adsorbed bidentate HCOO∗ species. The set of experimental results revealed that the bidentate formate formation and consumption rates were accelerated by the addition of ZnO in the formate mechanism, which could be used for further optimization of CO<sub>2</sub> hydrogenation catalysts.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113953"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145614950","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}
引用次数: 0
Rapid solid-state 29Si NMR chemical shift refinements of pure silica zeolite frameworks with an improved structure-to-shift correlation 纯二氧化硅分子筛框架的快速固体29Si核磁共振化学位移细化与改进的结构-位移相关性
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-10-28 DOI: 10.1016/j.micromeso.2025.113914
Darren H. Brouwer
{"title":"Rapid solid-state 29Si NMR chemical shift refinements of pure silica zeolite frameworks with an improved structure-to-shift correlation","authors":"Darren H. Brouwer","doi":"10.1016/j.micromeso.2025.113914","DOIUrl":"10.1016/j.micromeso.2025.113914","url":null,"abstract":"<div><div>The chemical shifts measured in solid-state <sup>29</sup>Si NMR spectroscopy of pure silica zeolites are highly sensitive to the local geometry surrounding the corresponding silicon atoms and therefore hold promise for playing an important role in the structure determination of zeolite frameworks. Through an analysis of the large set of experimental <sup>29</sup>Si NMR spectra of pure silica zeolites available in the <em>Database of Zeolite Structures</em>, including the recently added extra-large pore zeolite ZEO-5 which has several uniquely strained silicon geometries, a new structure-to-shift correlation equation was developed that allows for rapid and accurate calculations of isotropic <sup>29</sup>Si chemical shifts from Si-O distances and Si-O-Si bond angles. This structure-to-shift relationship is supported by a comprehensive set of quantum chemical calculations of <sup>29</sup>Si chemical shieldings performed on 200 different zeolite frameworks. With this ability to rapidly and accurately calculate <sup>29</sup>Si chemical shifts, it was possible to carry out rapid structure refinements of zeolite frameworks in which small adjustments to the silicon and oxygen atomic coordinates were made until the differences between calculated and experimental chemical shifts were minimized. Chemical shift structure refinements for 51 zeolite frameworks were carried out and presented here. Based on the set of zeolites for which single-crystal X-ray diffraction structures are available, it is estimated that this chemical shift refinement strategy yields structures with silicon and oxygen atomic coordinates that differ by an average of only about 0.06 Å compared to the single crystal structures.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113914"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145465007","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}
引用次数: 0
Advances in FAU zeolite membranes for separation and catalytic reactor applications: A comprehensive review FAU沸石膜在分离和催化反应器中的应用进展综述
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-19 DOI: 10.1016/j.micromeso.2025.113956
Alvin Rahmad Widyanto , Mikihiro Nomura
{"title":"Advances in FAU zeolite membranes for separation and catalytic reactor applications: A comprehensive review","authors":"Alvin Rahmad Widyanto ,&nbsp;Mikihiro Nomura","doi":"10.1016/j.micromeso.2025.113956","DOIUrl":"10.1016/j.micromeso.2025.113956","url":null,"abstract":"<div><div>FAU zeolite membranes have received much attention due to their regular pore structure, good thermal resistance, and tunable surface characteristics, making them very attractive for molecular separation and catalytic reactor applications. This review presents a critical overview of recent advances in the preparation of FAU membranes with a focus on synthesis routes including secondary growth and novel approaches to control membrane crystallinity, as well as preferred orientation and defect minimization. Particular attention is devoted to explaining the correlations between the synthesis conditions and the membrane performance, under different working conditions. In addition, recent advances in the integration of FAU membranes into catalytic reactor systems are discussed, and the major challenges and opportunities for scale-up and industrial application are also discussed.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113956"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569422","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}
引用次数: 0
Protein distribution in SBA-15: Insights from thermal decomposition and advanced imaging 蛋白质分布在SBA-15:从热分解和先进成像的见解
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-13 DOI: 10.1016/j.micromeso.2025.113938
Kristoffer Vorm , Chrysoula Stathaki , Pedro L. Oseliero Filho , Hery Mitsutake , Tereza S. Martins , Nikolay Kardjilov , Luis C. Cides-da-Silva , Márcia C.A. Fantini , François B. Lauze , Heloisa N. Bordallo
{"title":"Protein distribution in SBA-15: Insights from thermal decomposition and advanced imaging","authors":"Kristoffer Vorm ,&nbsp;Chrysoula Stathaki ,&nbsp;Pedro L. Oseliero Filho ,&nbsp;Hery Mitsutake ,&nbsp;Tereza S. Martins ,&nbsp;Nikolay Kardjilov ,&nbsp;Luis C. Cides-da-Silva ,&nbsp;Márcia C.A. Fantini ,&nbsp;François B. Lauze ,&nbsp;Heloisa N. Bordallo","doi":"10.1016/j.micromeso.2025.113938","DOIUrl":"10.1016/j.micromeso.2025.113938","url":null,"abstract":"<div><div>Ordered Mesoporous Silica (OMS) materials, particularly SBA-15, are widely used in drug delivery due to their structural stability and high porosity. However, the role of macroporosity (pores &gt;50 nm) in influencing protein adsorption and spatial distribution remains poorly understood. In this study, three SBA-15 variants were produced by changing the synthesis temperature and stirring speed, and combined evolved gas analysis (EGA), Raman imaging, and X-ray micro-computed tomography (micro-CT) were used to investigate the adsorption and distribution of lysozyme, a model protein, in the samples. While thermal analysis showed comparable overall protein uptake across all variants, Raman imaging and micro-CT demonstrated that SBA-15 with the larger macropore distribution exhibited a less uniform lysozyme distribution. These observations suggest that macroporosity affects protein localization within SBA-15, which is critical for optimizing antigen delivery and release. Our results advance understanding of how OMS morphology impacts biomolecule encapsulation, offering insights valuable for the design of advanced drug delivery systems and oral vaccines.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113938"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569431","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}
引用次数: 0
Machine learning assisted high-throughput computational investigation of SF6/N2 separation in pure silica zeolite structures 机器学习辅助高通量计算研究SF6/N2在纯硅沸石结构中的分离
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-01 DOI: 10.1016/j.micromeso.2025.113920
Hui-Dong Zhang , Xiao-Dong Li , Yan-Yu Xie , Xiu-Ying Liu , Jing-Xin Yu , Jun-Fei Wang
{"title":"Machine learning assisted high-throughput computational investigation of SF6/N2 separation in pure silica zeolite structures","authors":"Hui-Dong Zhang ,&nbsp;Xiao-Dong Li ,&nbsp;Yan-Yu Xie ,&nbsp;Xiu-Ying Liu ,&nbsp;Jing-Xin Yu ,&nbsp;Jun-Fei Wang","doi":"10.1016/j.micromeso.2025.113920","DOIUrl":"10.1016/j.micromeso.2025.113920","url":null,"abstract":"<div><div>This study employs high-throughput computational screening to systematically assess 247 structures of pure silica zeolite structures, aiming to identify materials with superior efficacy for the selective adsorption of the greenhouse gas sulfur hexafluoride (SF<sub>6</sub>) from SF<sub>6</sub>/N<sub>2</sub> mixtures. Utilizing Grand Canonical Monte Carlo (GCMC) simulations, we investigated the SF<sub>6</sub>/N<sub>2</sub> adsorption behavior of these zeolite structures under three distinct operational modes: vacuum swing adsorption (VSA), pressure swing adsorption (PSA), and temperature swing adsorption (TSA). Two assessment metrics, namely the adsorbent performance score (APS) and the regenerability (R%), are introduced to evaluate the separation efficiency of zeolite structures and to underscore the critical importance of material regenerability in practical applications. The results demonstrate significant correlations between the key structural parameters of zeolites, including largest cavity diameter (LCD), accessible surface area (ASA), pore occupied accessible volume (POAV) and porosity, and the adsorption capacity, adsorption heat and selectivity for SF<sub>6</sub>. The screening results identified several zeolite structures, including UOV, IWW, SAO, and BPH, that exhibited exceptional performance in VSA, PSA, and TSA processes, characterized by their high adsorption capacity and selectivity. Furthermore, the random forest model was developed to evaluate the importance of the structural features in determining the SF<sub>6</sub>/N<sub>2</sub> separation performance. A multiple linear regression model was also established to quantify the correlation between the SF<sub>6</sub> adsorption capacity and structural parameters. We anticipate that this study can provide some theoretical insights to guide the experimental development of zeolite structures for SF<sub>6</sub> separation.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113920"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145465011","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}
引用次数: 0
Accessing dynamic disorder in AlPO4-5 with single crystal diffuse scattering and ab initio molecular dynamics simulations 单晶扩散散射和从头算分子动力学模拟研究AlPO4-5的动态无序性
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-10-29 DOI: 10.1016/j.micromeso.2025.113912
Michael Fischer , Daniel A. Chaney , Osasere Austine Uwumwonse , Erik Neumann , Iris Spieß , Christin Wiggers , Ella M. Schmidt
{"title":"Accessing dynamic disorder in AlPO4-5 with single crystal diffuse scattering and ab initio molecular dynamics simulations","authors":"Michael Fischer ,&nbsp;Daniel A. Chaney ,&nbsp;Osasere Austine Uwumwonse ,&nbsp;Erik Neumann ,&nbsp;Iris Spieß ,&nbsp;Christin Wiggers ,&nbsp;Ella M. Schmidt","doi":"10.1016/j.micromeso.2025.113912","DOIUrl":"10.1016/j.micromeso.2025.113912","url":null,"abstract":"<div><div>The aluminium phosphate framework materials, such as AlPO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>-5, exhibit an inherent structural flexibility due to the connectivity of their rigid tetrahedral building blocks. This structural flexibility is critical to their ability to accommodate a wide range of organic guest molecules and/or heteroatoms, where subtle distortions of the framework do not compromise the overall framework integrity. Here, we use a combination of single-crystal diffuse scattering and <em>ab initio</em> molecular dynamics simulations to understand the framework dynamics in AlPO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>-5. AlPO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>-5 adopts the AFI topology, where the average structure is typically described as a framework in which one of the Al-O-P bond angles approaches 180°. This configuration is considered both energetically unfavorable and unrealistic, creating a form of bond frustration that is alleviated by collective distortions that keep the Al- and P-tetrahedra rigid. Through a combination of synchrotron based diffuse X-ray scattering and <em>ab initio</em> molecular dynamic simulations we demonstrate that in the AlPO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>-5 framework these distortions are likely dynamic and the real structure dynamically transforms between different distorted states, which can be approximated by a three-fold superstructure along the <span><math><mi>c</mi></math></span>-axis.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"401 ","pages":"Article 113912"},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145428777","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}
引用次数: 0
Optimized synthesis of mesoporous niobium pentoxide: influence of structure-directing agents, crystallization time, and calcination temperature 介孔五氧化二铌的优化合成:结构导向剂、结晶时间和煅烧温度的影响
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2026-02-01 Epub Date: 2025-11-06 DOI: 10.1016/j.micromeso.2025.113936
Hídila Souza Teixeira da Silva, Diogo Pimentel de Sa da Silva, Ricardo Reis Soares
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