Microporous and Mesoporous Materials最新文献

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Operando infrared spectroscopy to probe the importance of framework selection in silicon-doped aluminophosphates, SAPO-5, SAPO-11, SAPO-18, and SAPO-34, for acid catalysed dimethyl ether formation 利用红外光谱研究掺杂硅的磷酸铝SAPO-5、SAPO-11、SAPO-18和SAPO-34中骨架选择对酸催化二甲醚形成的重要性
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-24 DOI: 10.1016/j.micromeso.2025.113783
M.G. Walerowski , A.E. Oakley , M. Carravetta , R. Raja , L.M. Armstrong , M.E. Potter
{"title":"Operando infrared spectroscopy to probe the importance of framework selection in silicon-doped aluminophosphates, SAPO-5, SAPO-11, SAPO-18, and SAPO-34, for acid catalysed dimethyl ether formation","authors":"M.G. Walerowski ,&nbsp;A.E. Oakley ,&nbsp;M. Carravetta ,&nbsp;R. Raja ,&nbsp;L.M. Armstrong ,&nbsp;M.E. Potter","doi":"10.1016/j.micromeso.2025.113783","DOIUrl":"10.1016/j.micromeso.2025.113783","url":null,"abstract":"<div><div>Methanol dehydration chemistry is heavily reliant on solid acid catalysts for the formation of a wide range of hydrocarbons. Whilst olefins are routinely formed on strong Brønsted acid sites, there is a growing interest in dimethyl ether production, due to its potential as a sustainable fuel alternative, which is compatible with current petroleum infrastructure. The effective formation of dimethyl ether over extended time periods typically favours weaker acid sites. Here, two methanol molecules can couple together, reducing the formation of larger aromatic products that facilitate the methanol-to-olefin process, but which can also facilitate catalyst deactivation. In this manuscript, we use <em>operando</em> diffuse reflectance infrared Fourier transform spectroscopy to probe methanol dehydration on a range of microporous silicon-doped aluminophosphates (SAPO-5, SAPO-11, SAPO-18, and SAPO-34), correlating the findings with catalytic data to highlight the key parameters for an effective methanol-to-dimethyl ether catalyst. In doing so, we demonstrate that weaker acid sites play a key role in the production of dimethyl ether by permitting bound methoxy species and unbound methanol molecules to co-exist, triggering dimethyl ether formation.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113783"},"PeriodicalIF":4.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144750248","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
Post-synthetic modification of CAU-10-pydc nanosheets with sulfonic acid groups: A robust MOF-based heterogeneous acid catalyst for efficient oleic acid esterification 基于磺酸基的CAU-10-pydc纳米片合成后改性:一种高效油酸酯化的mof基多相酸催化剂
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-23 DOI: 10.1016/j.micromeso.2025.113779
Mahdiyeh-Sadat Hosseini , Alireza Abbasi , Majid Masteri-Farahani
{"title":"Post-synthetic modification of CAU-10-pydc nanosheets with sulfonic acid groups: A robust MOF-based heterogeneous acid catalyst for efficient oleic acid esterification","authors":"Mahdiyeh-Sadat Hosseini ,&nbsp;Alireza Abbasi ,&nbsp;Majid Masteri-Farahani","doi":"10.1016/j.micromeso.2025.113779","DOIUrl":"10.1016/j.micromeso.2025.113779","url":null,"abstract":"<div><div>A special class of aluminum-based metal-organic frameworks (MOFs) named as CAU-10-pydc with a unique nanosheet morphology was used for the first time as a solid support to prepare an efficient and novel heterogeneous acid catalyst. This MOF was facilely synthesized through a conventional solvothermal technique, and sulfonic acid groups were post-synthetically introduced to the CAU-10-pydc framework via the nucleophilic interaction of pyridinic N atoms of organic ligand with 1,3-propanesultone and subsequent treatment with sulfuric acid. The successful incorporation of sulfonic acid groups in CAU-10-pydc structure was confirmed using FT-IR, EDX-map, XPS, and N<sub>2</sub>-sorption analyses, while the modification potential of this MOF was precisely determined using <sup>1</sup>H NMR technique. Also, this kind of MOF was found structurally stable during the post-synthetic modification (PSM) process, which was evaluated by XRD and FE-SEM techniques. The catalytic performance of as-prepared CAU-10-pydc/PrSO<sub>3</sub>H catalyst was evaluated in acid-catalyzed esterification of oleic acid with methanol to produce renewable, ecofriendly, and sulfur-free biodiesel. The high oleic acid conversion of 95.5 % was achieved with sustained combustibility following a short reaction time of 2 h in the presence of CAU-10-pydc/PrSO<sub>3</sub>H catalyst, while the non-catalytic experiment and unfunctionalized CAU-10-pydc exhibited much lower catalytic activity.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113779"},"PeriodicalIF":4.8,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713970","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
Investigation on the residual dehydration capacities of aged industrial LTA molecular sieves 老化工业LTA分子筛剩余脱水能力的研究
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-23 DOI: 10.1016/j.micromeso.2025.113777
Rima Ben Haya , Youcef Boucheffa , Zaher Ihdene , Samira Elbey
{"title":"Investigation on the residual dehydration capacities of aged industrial LTA molecular sieves","authors":"Rima Ben Haya ,&nbsp;Youcef Boucheffa ,&nbsp;Zaher Ihdene ,&nbsp;Samira Elbey","doi":"10.1016/j.micromeso.2025.113777","DOIUrl":"10.1016/j.micromeso.2025.113777","url":null,"abstract":"<div><div>Dehydration over industrial zeolite adsorbents is essential for significantly reducing water traces in natural gas. During this process, where large quantities of these materials are used, aging occurs over time. This study examines these aged adsorbents taken at three different levels of the drying column height to evaluate their residual performances compared to the fresh adsorbent. XRF, CHNO, and DRX analyses are performed to assess the composition and crystallinity of these adsorbents. The textural properties are determined using a volumetric surface analyzer with N<sub>2</sub> and Ar at −196 °C and CO<sub>2</sub> at 25 °C. Finally, adsorption−desorption isotherms of H<sub>2</sub>O vapor are measured via a dynamic gravimetric adsorber.</div><div>All the measured parameters (structural and textural) decrease in the following order: fresh 4A &gt; top &gt; bottom &gt; middle. Based on the H<sub>2</sub>O adsorption capacity at equilibrium, the performance losses are 51.39, 18.82, and 10.95 % for the middle, top, and bottom adsorbents, respectively. In addition, according to the H<sub>2</sub>O TPD profiles obtained via gravimetry, activation energies (<em>E</em><sub><em>a</em></sub>) are determined using both isoconversional model-free methods (FWO, KAS, and Starink) and peak methods (Ozawa, Kissinger, and Starink). Regarding the evolution of <em>E</em><sub><em>a</em></sub> versus conversion, the results show that the isoconversional method appears inconclusive. In contrast, the peak method demonstrates perfect coherence with the evolution of structural and textural properties. An oxidative heat-treatment at 500 °C shows an appreciable improvement in both capacity and rate of adsorption.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113777"},"PeriodicalIF":4.8,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696501","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
Comparative study of the structural characteristics and adsorption capacity of natural and synthetic zeolites 天然沸石与合成沸石的结构特征及吸附性能比较研究
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-22 DOI: 10.1016/j.micromeso.2025.113778
Iryna Siora , Lyudmyla Andriyko , Igor Gerashchenko , Mykola Вorysenko , Eugen Pakhlov , Olena Oranska , Yurii Lytvynenko , Mykola Tsyba , Ruslan Odynchenko , Olena Goncharuk
{"title":"Comparative study of the structural characteristics and adsorption capacity of natural and synthetic zeolites","authors":"Iryna Siora ,&nbsp;Lyudmyla Andriyko ,&nbsp;Igor Gerashchenko ,&nbsp;Mykola Вorysenko ,&nbsp;Eugen Pakhlov ,&nbsp;Olena Oranska ,&nbsp;Yurii Lytvynenko ,&nbsp;Mykola Tsyba ,&nbsp;Ruslan Odynchenko ,&nbsp;Olena Goncharuk","doi":"10.1016/j.micromeso.2025.113778","DOIUrl":"10.1016/j.micromeso.2025.113778","url":null,"abstract":"<div><div>A comparative study was conducted on the structural and adsorption properties of natural zeolite (clinoptilolite), commercial dietary supplements based on it, subjected to mechanical and tribomechanical activation, and synthetic zeolites NaA and NaX. Structural characterization was carried out using XRD, FTIR spectroscopy, SEM, porometry, and low-temperature nitrogen adsorption. Langmuir, Freundlich and Temkin models were used to evaluate the adsorption mechanism. Clinoptilolite was identified as the dominant crystalline phase (up to 70 %) in natural and activated samples, whereas NaA and NaX exhibited LTA- and FAU-type frameworks, respectively. The SSA ranged from 13.5 m<sup>2</sup>/g for natural zeolite to 27.8 m<sup>2</sup>/g for the activated samples, and reached 460.7 m<sup>2</sup>/g for the synthetic zeolite NaX. Tribomechanically activated zeolites exhibited pronounced mesoporosity (up to 98.6 %) with an average pore radius of 5.4–6.6 nm. According to the Langmuir model (R<sup>2</sup> ≥ 0.997), the q<sub>max</sub> for Cu<sup>2+</sup> were 55.3–59.2 mg g<sup>−1</sup> for NaA and NaX, 10.1 mg g<sup>−1</sup> for natural zeolite, and 7.2 mg g<sup>−1</sup> for activated samples. In contrast, Methylene blue was more effectively adsorbed by natural and activated zeolites (q<sub>max</sub> are from 13.2 to 34.3 mg g<sup>−1</sup>, respectively), while NaA and NaX showed much lower uptake (6.9 mg g<sup>−1</sup>). Congo red adsorption was less efficient for all samples. Adsorption of proteins occurred mainly on the external surfaces of zeolite particles, with q<sub>max</sub> reaching 96.2 mg g<sup>−1</sup> (gelatin) and 112.4 mg g<sup>−1</sup> (ovalbumin) for activated zeolites. Thus, synthetic zeolites are more effective for metal ion removal, while modified natural zeolites are more effective for low-molecular-weight compounds and protein adsorption, supporting their potential use as multifunctional enterosorbents.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113778"},"PeriodicalIF":4.8,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703514","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
Deactivation and regeneration through vapor-phase titanium supplementation of hierarchical TS-1 zeolite for the hydroxylation of phenol 分级TS-1沸石气相补钛对苯酚羟基化失活和再生的影响
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-22 DOI: 10.1016/j.micromeso.2025.113775
Xinming Chu, Xin Gao, Yanlong Yue, Heng Dou, Mingyue Liu, Xuke Yang, Yangqing Liu, Yiqiang Wen, Xiangyu Wang, Huijuan Wei
{"title":"Deactivation and regeneration through vapor-phase titanium supplementation of hierarchical TS-1 zeolite for the hydroxylation of phenol","authors":"Xinming Chu,&nbsp;Xin Gao,&nbsp;Yanlong Yue,&nbsp;Heng Dou,&nbsp;Mingyue Liu,&nbsp;Xuke Yang,&nbsp;Yangqing Liu,&nbsp;Yiqiang Wen,&nbsp;Xiangyu Wang,&nbsp;Huijuan Wei","doi":"10.1016/j.micromeso.2025.113775","DOIUrl":"10.1016/j.micromeso.2025.113775","url":null,"abstract":"<div><div>Deactivation and regeneration of solid catalysts are key factors that constrain their industrial application. This study investigates the deactivation behavior of hierarchical TS-1 zeolite in the phenol hydroxylation reaction and proposes effective regeneration strategy. The results reveal that the main problem of catalyst deactivation is the loss of active titanium component due to the acid environment of the reaction system and the coordination of phenol on the catalyst. The loss of titanium component alters its adsorption capacity on phenol and catalytic activity. Consequently, this paper introduces the vapor-phase titanium supplementation method to regenerate the deactivated TS-1 zeolite with hierarchical pores by replenishing titanium, thereby restoring the selectivity of catalyst. This research contributes to a deeper understanding of the deactivation behavior of TS-1 zeolite in the phenol hydroxylation reaction and provides insights for the development of more effective catalyst regeneration methods.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113775"},"PeriodicalIF":4.8,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703605","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
Phenol hydroxylation to produce dihydroxybenzenes over iron-containing UZM-35 catalysts prepared via different methods 不同方法制备的含铁UZM-35催化剂上苯酚羟基化制备二羟基苯
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-21 DOI: 10.1016/j.micromeso.2025.113774
Xinhong Zhao , Jiulong Chen , Mengqi Ding , Hongwei Li , Xuefeng Long , Dong Ji , Guixian Li
{"title":"Phenol hydroxylation to produce dihydroxybenzenes over iron-containing UZM-35 catalysts prepared via different methods","authors":"Xinhong Zhao ,&nbsp;Jiulong Chen ,&nbsp;Mengqi Ding ,&nbsp;Hongwei Li ,&nbsp;Xuefeng Long ,&nbsp;Dong Ji ,&nbsp;Guixian Li","doi":"10.1016/j.micromeso.2025.113774","DOIUrl":"10.1016/j.micromeso.2025.113774","url":null,"abstract":"<div><div>The chemical state of iron active centers directly influences the inherent catalytic capability of iron-based zeolites. Hence, it is very important to build highly active iron species with a single coordination state through different synthetic schemes from the perspectives of both the theoretical research and practical application. Nevertheless, the identification of dominant active sites in iron-based zeolite-catalyzed phenol hydroxylation remains ambiguous, primarily due to the heterogeneous nature of iron speciation within the zeolitic framework. In this study, iron-based UZM-35 zeolite catalysts with different coordination states were obtained by three different preparation methods using UZM-35 zeolite as the supports. A comprehensive characterization of the catalysts' structure and properties was performed using SEM, XRD, FT-IR, Raman, N<sub>2</sub> physisorption, H<sub>2</sub>-TPR, UV–Vis and NH<sub>3</sub>-TPD. The findings indicate that Fe-UZM-35 zeolite prepared via the direct synthesis method predominantly contains isolated tetrahedrally coordinated framework Fe<sup>3+</sup> ion species, whereas Fe/UZM-35 zeolites produced via impregnation and solid-state ion exchange methods primarily consist of octahedrally coordinated isolated extra-framework Fe<sup>3+</sup> ion species. The data from the catalytic reaction showed that Fe/UZM-35 zeolite catalysts prepared by two post-treatment methods had good activity for phenol hydroxylation, while the dihydroxybenzene selectivity of solid-state ion exchange method was slightly higher than that of impregnation method. As the iron content rose, the selectivity for dihydroxybenzene increased progressively. The sample of G-6wt%Fe/UZM-35 reached a phenol conversion of 53.65 % and a dihydroxybenzene selectivity of 89.93 % (S<sub>CAT</sub> = 46.95 %, S<sub>HQ</sub> = 42.99 %). Moreover, it was observed that light irradiation affected the dynamics of phenol hydroxylation reaction, resulting in diminished selectivity toward dihydroxybenzene while concomitantly enhancing tar formation. According to the findings from structural analysis and assessment of catalytic performance, we proposed that the octahedral coordinated isolated extra-framework Fe<sup>3+</sup> ion species have higher hydroxylation activity and dihydroxybenzene selectivity in the phenol hydroxylation reaction catalyzed by iron-based zeolites.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113774"},"PeriodicalIF":4.8,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144687117","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
Safe and cost-effective synthesis of porous silicon using Urea: Structural, morphological, and porosity analysis 利用尿素安全、经济地合成多孔硅:结构、形态和孔隙度分析
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-21 DOI: 10.1016/j.micromeso.2025.113773
Ali Abo-Hamad , Manisha Phadatare , Fredrik Lindgren , Daniel Brandell , Maria Hahlin , Jonas Örtegren
{"title":"Safe and cost-effective synthesis of porous silicon using Urea: Structural, morphological, and porosity analysis","authors":"Ali Abo-Hamad ,&nbsp;Manisha Phadatare ,&nbsp;Fredrik Lindgren ,&nbsp;Daniel Brandell ,&nbsp;Maria Hahlin ,&nbsp;Jonas Örtegren","doi":"10.1016/j.micromeso.2025.113773","DOIUrl":"10.1016/j.micromeso.2025.113773","url":null,"abstract":"<div><div>Porous silicon (Si) has gained significant interest in various applications due to its high surface area, tunable pore structure, excellent chemical reactivity, biocompatibility, and surface functionalization potential. Traditional methods for synthesizing porous Si often rely on hydrofluoric acid, a hazardous chemical that poses significant environmental and safety risks, limiting its scalability and sustainability. In this study, a green and scalable approach for synthesizing porous Si microparticles through urea-assisted etching is presented and evaluated as a function of temperature and container conditions (crucible vs. autoclave). The urea etching transformed pristine silicon microparticles, with a non-porous structure and a BET surface area of 2.3 m<sup>2</sup>/g, into porous silicon with surface areas as high as 26.7 m<sup>2</sup>/g. The highest porosity was achieved at 400 °C, while higher temperatures (600 °C and 800 °C) led to diminished porosity and surface restructuring. Quantitative analysis revealed a maximum etching yield of 17.5 %, etching rate of 14.6 mg/h, and a pore formation efficiency of ∼43 %. The crystalline structure of silicon remained intact across all treatments, with minor surface disorder observed at higher temperatures. The urea-assisted etching produced a temperature-and environment-dependent surface oxidation and nitrogen incorporation. At 220 °C and 400 °C, a thick oxide layer formed, particularly under high-‍pressure conditions, while oxidation was less pronounced at 600 °C and 800 °C, likely due to rapid thermal decomposition limiting sustained gas-solid interactions. Nitrogen incorporation was most significant in Si-220-HP, where multiple nitrogen environments were detected, including Si–N, NH<sub>2</sub>/NH<sub>3</sub><sup>+</sup>, and NO<sub>x</sub> species. At higher temperatures, only stable Si–N bonds persisted, while other nitrogen species diminished.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113773"},"PeriodicalIF":4.8,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711033","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
Tuning the PCP-SAFT equation of state to estimate adsorption-desorption hysteresis of pure fluids and mixtures confined in ordered mesoporous silica 调整PCP-SAFT状态方程,以估计纯流体和混合物在有序介孔二氧化硅中的吸附-解吸滞后
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-21 DOI: 10.1016/j.micromeso.2025.113772
Aliakbar Roosta, Nima Rezaei
{"title":"Tuning the PCP-SAFT equation of state to estimate adsorption-desorption hysteresis of pure fluids and mixtures confined in ordered mesoporous silica","authors":"Aliakbar Roosta,&nbsp;Nima Rezaei","doi":"10.1016/j.micromeso.2025.113772","DOIUrl":"10.1016/j.micromeso.2025.113772","url":null,"abstract":"<div><div>This study presents a comprehensive model for predicting the capillary condensation-evaporation hysteresis of pure components and mixtures in nanoporous materials, by tuning the dispersion energy parameter of the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) equation of state. The model is based on an extensive hysteresis dataset comprising 304 data points for 24 different components, including nonpolar, polar, and associating components. The dispersion energy parameters for both adsorption and desorption processes are determined, and new correlations are proposed to improve the accuracy of the capillary condensation and evaporation pressure predictions. The results indicate that the current model provides superior prediction accuracy, with average absolute relative deviation (AARD) values of 10.89 % for the capillary condensation pressure and 10.95 % for evaporation pressure in pure components. The study also examines the effects of pore size, temperature, and fluid interactions on the capillary condensation-evaporation hysteresis. The model demonstrates good agreement with experimental data for both pure components and mixtures, under varying temperatures and pore sizes. The findings highlight the critical role of pore size and temperature in determining the extent of hysteresis. Stronger hysteresis is observed at specific pore diameters, particularly around a ratio of the sorbent mean pore radius to the PCP-SAFT segment size (<em>r</em><sub>p</sub>/σ) of 15–17, and at lower temperatures. The study concludes that the model provides a reliable framework for predicting the capillary condensation-evaporation behavior in nanoporous materials, with potential applications in various fields such as gas storage, separation processes, and environmental applications.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113772"},"PeriodicalIF":4.8,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144687118","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
Nanoscale structure of ordered mesoporous carbon formed by nanocasting within a hard template: MD simulation with ML potentials 硬模板内纳米铸造形成有序介孔碳的纳米级结构:具有ML电位的MD模拟
IF 4.8 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-18 DOI: 10.1016/j.micromeso.2025.113741
Da-Jiang Liu , James W. Evans
{"title":"Nanoscale structure of ordered mesoporous carbon formed by nanocasting within a hard template: MD simulation with ML potentials","authors":"Da-Jiang Liu ,&nbsp;James W. Evans","doi":"10.1016/j.micromeso.2025.113741","DOIUrl":"10.1016/j.micromeso.2025.113741","url":null,"abstract":"<div><div>Molecular Dynamics simulations with machine learned (ML) potentials are utilized to develop models for the structure of ordered mesoporous carbons (OMC) formed by nanocasting in hard templates with linear cylindrical pores, e.g., SBA-15. Potentials are initially trained on PBE DFT, but subsequently enhanced by transfer-learning to suitably incorporate vdW energetics. Rather than analyze the larger-scale mesoporous structure, we focus on the disordered partially graphitized structure of a carbon nanorod formed within a single pore of the template. In benchmark simulations, carbon is confined to a cylindrical pore by surrounding inert immobile atoms, and in more realistic simulations by utilizing an atomistic model for amorphous mesoporous silica. We assess the dependence of OMC structure on the description of the hard template, and on the selection of the carbon precursor. Depending on the template materials and synthesis conditions, structures ranging from multi-wall carbon nanotubes or nanoscrolls to more disordered and complex structures involving carbon nanoribbon and nanodisc motifs, are found in simulations with the more realistic templates. At lower temperatures, where dehydrogenation processes occur at a similar or slower time scale than the growth of the carbon material, the choice of carbon feedstocks also affects the structures of the synthesized OMC.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"397 ","pages":"Article 113741"},"PeriodicalIF":4.8,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680098","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
A comprehensive study of CO2 capture using attapulgite and novel hybrid Attapulgite/13X zeolite composite: kinetic, isotherm, and thermodynamic analysis 利用凹凸棒石和新型混合凹凸棒石/13X沸石复合材料进行CO2捕集的综合研究:动力学、等温线和热力学分析
IF 4.7 3区 材料科学
Microporous and Mesoporous Materials Pub Date : 2025-07-18 DOI: 10.1016/j.micromeso.2025.113770
Ali H. Whaieb , Farah T. Jasim , Amer A. Abdulrahman , Saba A. Gheni , Alaa Dhari Jawad Al-Bayati , Islam Md Rizwanul Fattah , Nalan Türköz Karakullukçu
{"title":"A comprehensive study of CO2 capture using attapulgite and novel hybrid Attapulgite/13X zeolite composite: kinetic, isotherm, and thermodynamic analysis","authors":"Ali H. Whaieb ,&nbsp;Farah T. Jasim ,&nbsp;Amer A. Abdulrahman ,&nbsp;Saba A. Gheni ,&nbsp;Alaa Dhari Jawad Al-Bayati ,&nbsp;Islam Md Rizwanul Fattah ,&nbsp;Nalan Türköz Karakullukçu","doi":"10.1016/j.micromeso.2025.113770","DOIUrl":"10.1016/j.micromeso.2025.113770","url":null,"abstract":"<div><div>In this study, a novel attapulgite/13X zeolite composite was synthesized in varying ratios (1:1, 2:1, 1:2) and evaluated for enhanced CO<sub>2</sub> capture performance. The composite was prepared via a simple hydrothermal method and characterized through XRD, FTIR, BET, SEM-EDX, and TGA analyses. Results confirmed improved structural stability, increased surface area, and greater porosity relative to pristine attapulgite. The composite with a 1:2 ATP/Z13X(13X zeolite) ratio demonstrated the highest CO<sub>2</sub> adsorption capacity (2.2 mmol g<sup>−1</sup>) at 25 °C, nearly tenfold higher than that of pure attapulgite (0.21 mmol g<sup>−1</sup>), owing to improved textural characteristics and synergistic effects between components. Adsorption was favored at lower temperatures and higher adsorbent dosages, while elevated CO<sub>2</sub> partial pressures enhanced uptake capacity. Kinetic analyses indicated that physisorption governed the process, best described by the pseudo-first order and Elovich models. The adsorption mechanism conformed well to the Freundlich and Dubinin isotherms, consistent with multilayer sorption on heterogeneous surfaces. Thermodynamic evaluations revealed that the process is spontaneous and exothermic, with ΔG° ranging from −11.15 to −11.69 kJ mol<sup>−1</sup> and ΔH° of −9.70 kJ mol<sup>−1</sup>, confirming the physical nature of adsorption. The composite also exhibited excellent cyclic stability over 11 regeneration cycles with only a 2.8 % capacity loss. These findings demonstrate the composite's promise as a cost-effective and durable adsorbent for post-combustion CO<sub>2</sub> capture applications.</div></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":"398 ","pages":"Article 113770"},"PeriodicalIF":4.7,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144779818","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}
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