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Methane Decomposition Over Fe–Ni–Ce and Fe–Mo–Ce/TiO₂–Al₂O₃ Catalysts: Tuning Carbon Structure and Catalyst Stability Fe-Ni-Ce和Fe-Mo-Ce /TiO₂-Al₂O₃催化剂上的甲烷分解:调整碳结构和催化剂稳定性
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-09-04 DOI: 10.1007/s10562-026-05508-z
Nursaya Makayeva, Gaukhar Yergaziyeva
{"title":"Methane Decomposition Over Fe–Ni–Ce and Fe–Mo–Ce/TiO₂–Al₂O₃ Catalysts: Tuning Carbon Structure and Catalyst Stability","authors":"Nursaya Makayeva,&nbsp;Gaukhar Yergaziyeva","doi":"10.1007/s10562-026-05508-z","DOIUrl":"10.1007/s10562-026-05508-z","url":null,"abstract":"<div><p>Catalytic methane decomposition (CMD) represents a low-carbon route for hydrogen production accompanied by the simultaneous formation of valuable carbon nanostructures. In this work, the influence of Ce and Mo promoters on the properties of Fe–Ni/TiO₂–Al₂O₃, Fe–Ni–Ce/TiO₂–Al₂O₃, and Fe–Mo–Ce/TiO₂–Al₂O₃ catalysts was investigated in CMD reactions under dry conditions and in the presence of steam at 600–850 °C. Comprehensive characterization by XRD, H₂-TPR, TPO, Raman spectroscopy, and TGA revealed that CeO₂ enhances the reducibility and oxygen mobility of Fe-Ni phases, whereas Mo is present in the form of highly dispersed MoO<sub>x</sub> species and significantly alters their redox properties. The Fe–Ni–Ce/TiO₂–Al₂O₃ catalyst exhibited the highest methane conversion (96% at 850 °C) together with superior time-on-stream stability, while Fe–Mo–Ce/TiO₂–Al₂O₃ demonstrated high initial activity but underwent faster deactivation due to the accumulation of highly graphitized coke. Correlation of Raman and TGA data with catalytic performance showed that CeO₂ promotes the formation of predominantly ordered sp² carbon structures and facilitates the gasification of defective carbon species, whereas Mo favors the growth of more thermally stable graphitized phases. Based on these findings, a coke formation mechanism is proposed in which the type and stability of carbon deposits are governed by the redox properties of the promoters and the presence of steam. These findings enable rational tuning of catalyst behavior of CMD catalyst operation toward either enhanced hydrogen production or the synthesis of highly graphitized carbon materials.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 10","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
One-Pot Synthesis of Aluminum Phosphate Catalysts for Acetalization of Citral with 1,2-Propanediol 一锅法合成柠檬醛与1,2-丙二醇缩化磷酸铝催化剂
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-09-04 DOI: 10.1007/s10562-026-05507-0
Zhuo Yan, Wenqian Ren, Xingfu Shang, Xiujing zou, Xueguang Wang
{"title":"One-Pot Synthesis of Aluminum Phosphate Catalysts for Acetalization of Citral with 1,2-Propanediol","authors":"Zhuo Yan,&nbsp;Wenqian Ren,&nbsp;Xingfu Shang,&nbsp;Xiujing zou,&nbsp;Xueguang Wang","doi":"10.1007/s10562-026-05507-0","DOIUrl":"10.1007/s10562-026-05507-0","url":null,"abstract":"<div><p>Citral, a valuable natural fragrance, suffers from chemical instability that limits its industrial application. Acetalization with 1,2-propanediol offers an effective stabilization route. Herein, we report a series of Al-P(<i>x</i>)-O solid acid catalysts with tunable P/Al molar ratios, synthesized via a PEG-20000-assisted one-pot method. Comprehensive characterization (XRD, FT-IR, XPS, BET, SEM, NH<sub>3</sub>-TPD, and Py-IR) reveals that the P/Al molar ratio governs a fundamental shift in acid-type distribution from purely Lewis acidity to a synergistic Lewis-Brønsted bifunctional system. The optimized Al-P(1.20)-O catalyst achieves 64.6% citral conversion with 97.2% selectivity toward the desired citral propylene glycol acetal, and exhibits outstanding stability over 300 h on stream. Notably, TG analysis confirms excellent thermal stability and regeneration potential. This work establishes P/Al-ratio-controlled acid-type transformation as a key strategy for designing high-performance solid acid catalysts, highlighting the industrial potential of crystalline aluminum phosphates in fragrance synthesis.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 10","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Effect of Parameters of Ziegler-Natta Catalyst on the Polymerization Kinetics and Polyethylene Properties Ziegler-Natta催化剂参数对聚合动力学和聚乙烯性能的影响
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-09-04 DOI: 10.1007/s10562-026-05517-y
Ehsan Nikzinat, Abdolhannan Sepahi, Shahin Hosseini, Mohammad Hossein Jandaghian, Saeed Houshmandmoayed, Hossein Bazgir, Maryam Masoori
{"title":"The Effect of Parameters of Ziegler-Natta Catalyst on the Polymerization Kinetics and Polyethylene Properties","authors":"Ehsan Nikzinat,&nbsp;Abdolhannan Sepahi,&nbsp;Shahin Hosseini,&nbsp;Mohammad Hossein Jandaghian,&nbsp;Saeed Houshmandmoayed,&nbsp;Hossein Bazgir,&nbsp;Maryam Masoori","doi":"10.1007/s10562-026-05517-y","DOIUrl":"10.1007/s10562-026-05517-y","url":null,"abstract":"<div><p>In this study, three industrial TiCl<sub>4</sub>/MgCl<sub>2</sub>-based Ziegler–Natta catalysts were investigated to clarify how their physicochemical characteristics influence polymerization behavior and the resulting polyethylene properties. Catalyst composition, porosity, and particle morphology were evaluated using standard characterization techniques. Ethylene polymerization was performed under two experimental modes: first, with equal catalyst loading to compare intrinsic catalytic performance; and second, with adjusted catalyst amounts to produce polyethylene samples of similar yield for a more reliable comparison of polymer properties. Polymer characteristics, including melt flow index (MFI), flow rate ratio (FRR), differential scanning calorimetry (DSC), density, and particle size distribution, were assessed to investigate hydrogen response, comonomer response, and polymer morphology. Additionally, propylene pre-polymerization was carried out to study its influence on catalyst behavior and to simulate industrial pre-polymerization practices. Overall, this work establishes clear correlations between catalyst structure, polymerization kinetics, and polyethylene properties and highlights the potential of pre-polymerization as a strategy to tune the performance of industrial Ziegler–Natta catalysts.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 10","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An Efficient Strecker Synthesis of α-Aminonitriles Under Mild Conditions by ZrO2–SnO2 Solid Acid Catalyst ZrO2-SnO2固体酸催化剂在温和条件下高效催化合成α-氨基腈
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-29 DOI: 10.1007/s10562-026-05515-0
Srinivas Pasupaleti, Yalagandula Lavanya, Satyapaul A. Singh, Sounak Roy, Benjaram M. Reddy
{"title":"An Efficient Strecker Synthesis of α-Aminonitriles Under Mild Conditions by ZrO2–SnO2 Solid Acid Catalyst","authors":"Srinivas Pasupaleti,&nbsp;Yalagandula Lavanya,&nbsp;Satyapaul A. Singh,&nbsp;Sounak Roy,&nbsp;Benjaram M. Reddy","doi":"10.1007/s10562-026-05515-0","DOIUrl":"10.1007/s10562-026-05515-0","url":null,"abstract":"<div><p>A mild and efficient Strecker synthesis of α–aminonitriles has been developed using sulfated ZrO<sub>2</sub>–SnO<sub>2</sub> as a recyclable heterogeneous solid acid catalyst. The one-pot, three-component reaction of aldehydes, amines, and trimethylsilyl cyanide proceeded smoothly at room temperature, affording the desired α–aminonitriles in good to excellent yields. The catalyst exhibited high activity, operational simplicity, and excellent recyclability. Characterization studies revealed that the incorporation of zirconia and sulfation significantly enhances the surface acidity of SnO<sub>2</sub>, thereby improving catalytic performance.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div><p>Sulfated ZrO<sub>2</sub>–SnO<sub>2</sub> catalyzed an efficient, one-pot Strecker synthesis of α–aminonitriles under mild, recyclable heterogeneous conditions.</p></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148838409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synergistic Enhancement of Tribocatalytic Activity and Bioactivity in Strontium-Modified Mesoporous Bioactive Glass Ceramic 锶改性介孔生物活性玻璃陶瓷摩擦催化活性和生物活性的协同增强
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-29 DOI: 10.1007/s10562-026-05512-3
Anjali Gupta, Anchal Srivastava, R. K. Shukla
{"title":"Synergistic Enhancement of Tribocatalytic Activity and Bioactivity in Strontium-Modified Mesoporous Bioactive Glass Ceramic","authors":"Anjali Gupta,&nbsp;Anchal Srivastava,&nbsp;R. K. Shukla","doi":"10.1007/s10562-026-05512-3","DOIUrl":"10.1007/s10562-026-05512-3","url":null,"abstract":"<div><p>The harnessing and utilisation of mechanical energy via frictional routes has emerged as a promising path for advancing clean energy initiatives. Recent research has revealed that a number of nanomaterials have the appealing ability to use mechanical energy through a tribocatalytic mechanism to decompose organic pollutants. Here, we have effectively degraded organic dye using the tribocatalytic degradation under regular magnetic stirring by using SrO doped bioactive glass ceramic. The bioactive glass ceramic prepared by hydrothermal method doped with different concentration of SrO. The materials have been characterised using X-ray diffraction (XRD), scanning electron microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDS), UV-Visible spectroscopy and in vitro bioactivity tested in Hank’s balanced salt solution at 37 °C for 7 days. The formation of hydroxyapatite layer has been confirmed by the XRD, SEM and EDS. SrO-5 sample shows the highest degradation of methylene blue dye which is 97.14% at 700 rpm degraded in 180 min. Superoxide radicals and holes are the main active species that are essential to the tribocatalytic process, according to the findings of the active species quenching experiment. SrO-5 have the potential to be used in biomedical application like bone tissue engineering and dentistry as well as dye wastewater treatment by harnessing ambient friction energy due to their exceptional tribocatalysis activity. The reusability test has been conducted to verify the effectiveness of the prepared glass-ceramic material for water purification purposes.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148838408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Toward a Lipase-Like Nanozyme: Preliminary Study on Defect-Engineered MOF-808 迈向类脂肪酶纳米酶:缺陷工程MOF-808的初步研究
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-25 DOI: 10.1007/s10562-026-05509-y
Feng Wang, Jiaqi Lu, Jinyu Cui, Tian Qiu, Mengjie Zhang
{"title":"Toward a Lipase-Like Nanozyme: Preliminary Study on Defect-Engineered MOF-808","authors":"Feng Wang,&nbsp;Jiaqi Lu,&nbsp;Jinyu Cui,&nbsp;Tian Qiu,&nbsp;Mengjie Zhang","doi":"10.1007/s10562-026-05509-y","DOIUrl":"10.1007/s10562-026-05509-y","url":null,"abstract":"<div><p>We report herein a rapid and rational strategy to construct a thermally robust lipase-like nanozyme based on MOF-808 by anchoring imidazole-4-acetic acid (IMA) onto the coordinatively unsaturated Zr<sub>6</sub> cluster defect sites. This post-synthetic modification established a Lewis acid–Brønsted base cooperative catalytic dyad that partially mimics the Ser105-His224-Asp187 catalytic triad of <i>Candida antarctica</i> lipase B (CALB). The Lewis acidic Zr<sub>6</sub> clusters serve as an oxyanion-hole surrogate, while the uncoordinated imidazole nitrogen of IMA functions as a Brønsted base analogous to His224. MOF-808-IMA exhibits a 2.6-fold higher hydrolytic activity toward p-nitrophenyl hexanoate than native CALB at 80 °C, a temperature at which the natural enzyme undergoes irreversible denaturation, and displayed optimal activity at pH 6.0, consistent with the imidazole pK<sub>a</sub>. These preliminary findings exploit MOF defect sites for Lewis acid-Brønsted base synergy, presenting a promising rational design of stable biomimetic nanozymes.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unveiling the Structure-Performance Relationship of Co–N/C Catalysts Derived from ZnCo-ZIF: The Critical Role of Pyrolysis Temperature in HMF Oxidation 揭示由ZnCo-ZIF衍生的Co-N /C催化剂的结构-性能关系:热解温度在HMF氧化中的关键作用
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-25 DOI: 10.1007/s10562-026-05510-5
Qiqi Su, Wanrong Dai, Meijun Liu, Mengyu Cheng, Chunyan Dai, Yafei Li
{"title":"Unveiling the Structure-Performance Relationship of Co–N/C Catalysts Derived from ZnCo-ZIF: The Critical Role of Pyrolysis Temperature in HMF Oxidation","authors":"Qiqi Su,&nbsp;Wanrong Dai,&nbsp;Meijun Liu,&nbsp;Mengyu Cheng,&nbsp;Chunyan Dai,&nbsp;Yafei Li","doi":"10.1007/s10562-026-05510-5","DOIUrl":"10.1007/s10562-026-05510-5","url":null,"abstract":"<div><p>The rational design of non-noble metal catalysts relies on a deep understanding of the structure-performance relationship. Herein, we investigate the influence of pyrolysis temperature (800–1100 °C) on Co–N/C catalysts derived from ZnCo-ZIF for the aerobic oxidation of 5‑hydroxymethylfurfural (HMF) to 2,5‑furandicarboxylic acid (FDCA). A volcano‑shaped dependence of FDCA yield on pyrolysis temperature is observed, with the catalyst pyrolyzed at 1000 °C (Co–N/C-1000) delivering complete HMF conversion and 98.0% FDCA yield within 4 h under optimized conditions (110 °C, 2 MPa O<sub>2</sub>). Multi-technique characterization reveals a temperature-driven evolution of Co species: from atomically dispersed Co–N<sub>x</sub> sites at 800–900 °C, to a bimodal configuration comprising abundant Co–N<sub>x</sub> together with a small amount of metallic Co<sup>0</sup> nanoparticles at 1000 °C, and finally to large Co aggregates at 1100 °C. The optimal catalytic performance at 1000 °C is thus attributed to this unique coexistence. Kinetic analysis confirms the consecutive pathway HMF → HMFCA → FFCA → FDCA with FFCA→FDCA as the rate‑determining step. Notably, the optimal catalyst maintains 96.8% FDCA yield under industrially relevant 5 wt% HMF concentration. This work provides insights into the structure-performance relationship of Co–N/C catalysts and a rational strategy for designing efficient non-noble metal catalysts for biomass conversion.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modulating Electronic Structure of Cu-Based MOF via Ni Doping for Efficient CO2 Electroreduction to C2+ Products 通过Ni掺杂调制cu基MOF的电子结构以实现CO2电还原为C2+产物
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-25 DOI: 10.1007/s10562-026-05506-1
Aicheng Song, Zhitao Han, Mengjing Zhang, Xiao Yang, Bingqiang Yan, Dong Liu, Song Zhou
{"title":"Modulating Electronic Structure of Cu-Based MOF via Ni Doping for Efficient CO2 Electroreduction to C2+ Products","authors":"Aicheng Song,&nbsp;Zhitao Han,&nbsp;Mengjing Zhang,&nbsp;Xiao Yang,&nbsp;Bingqiang Yan,&nbsp;Dong Liu,&nbsp;Song Zhou","doi":"10.1007/s10562-026-05506-1","DOIUrl":"10.1007/s10562-026-05506-1","url":null,"abstract":"<div><p>Copper-based catalysts were used in electrochemical CO<sub>2</sub> reduction reactions (CO<sub>2</sub>RR) to provide a sustainable way to convert CO<sub>2</sub> into valuable chemicals, but achieving high selectivity for multi-carbon (C<sub>2+</sub>) products such as ethylene remains challenging. Herein, we report a series of Ni-modified copper-based metal organic frameworks (MOFs) catalysts were synthesized by solvothermal method and subsequently subjected to calcination to obtain its derivatives. Among the prepared catalysts, CuNi-2 catalyst achieved a high Faradaic efficiency of 55.56% for C<sub>2+</sub> and 32.35% for ethylene at -1.0 V vs. RHE, along with excellent stability over 40 h of continuous operation. Systematic characterization revealed that the introduction of Ni modulated the electronic structure of Cu, stabilizes Cu<sup>+</sup> active species, and enriches the surface coverage of *CO intermediates, thereby promoting C-C coupling (a critical step toward C<sub>2</sub>H<sub>4</sub> formation). Additionally, the porous MOFs-derived structure facilitates mass transport and confines reactive intermediates, further boosting ethylene selectivity. This work provides a bimetallic electronic modulation strategy offers a promising pathway for designing efficient Cu-based electrocatalysts toward high-value C<sub>2+</sub> products.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unravelling the Role of Amine Functionalization and Fe2O3 Coupling in Charge Separation and Dual Catalytic Activity of Zn-Based MOF 揭示胺功能化和Fe2O3偶联在锌基MOF电荷分离和双催化活性中的作用
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-25 DOI: 10.1007/s10562-026-05511-4
Muhammad Fiaz, Nkenku Carl, Muhammad Kashif, Muhammad Asim Farid, Muhammad Athar
{"title":"Unravelling the Role of Amine Functionalization and Fe2O3 Coupling in Charge Separation and Dual Catalytic Activity of Zn-Based MOF","authors":"Muhammad Fiaz,&nbsp;Nkenku Carl,&nbsp;Muhammad Kashif,&nbsp;Muhammad Asim Farid,&nbsp;Muhammad Athar","doi":"10.1007/s10562-026-05511-4","DOIUrl":"10.1007/s10562-026-05511-4","url":null,"abstract":"<div><p>Metal-organic frameworks (MOFs) have attracted considerable attention for photocatalytic and electrocatalytic applications. However, pristine Zn-based MOF (MOF-5) generally exhibits poor catalytic activity due to its wide band gap, limited visible-light absorption, and rapid recombination of photogenerated charge carriers. In this work, these limitations were addressed by amine functionalization and Fe<sub>2</sub>O<sub>3</sub> nanoparticle incorporation, leading to the construction of a multifunctional Fe<sub>2</sub>O<sub>3</sub>@NH<sub>2</sub>-MOF-5 heterostructured catalyst through a facile synthesis strategy. Structural and optical characterizations supported the successful formation of the composite and revealed enhanced visible-light absorption and a reduced band gap compared with pristine MOF-5. Electrochemical measurements showed that Fe<sub>2</sub>O<sub>3</sub>@NH<sub>2</sub>-MOF-5/NF exhibited improved oxygen evolution reaction (OER) activity, requiring an overpotential of 230 mV at 10 mA cm<sup>−2</sup> with a Tafel slope of 58 mV dec<sup>−1</sup>, together with enhanced hydrogen evolution reaction (HER) performance, delivering an overpotential of 94 mV at 10 mA cm<sup>−2</sup>. Furthermore, the composite achieved 86% Rhodamine B (RhB) degradation within 60 min and a hydrogen evolution rate of 146.81 µmol g<sup>−1</sup> h<sup>−1</sup> under light irradiation. Based on the band structure analysis and photocatalytic performance, a proposed Z-scheme charge-transfer pathway provides a plausible explanation for the enhanced catalytic activity by facilitating charge separation while preserving strong redox capability. This work demonstrates that amine functionalization combined with Fe<sub>2</sub>O<sub>3</sub> incorporation is an effective strategy to overcome the intrinsic limitations of MOF-5, enabling the development of efficient multifunctional catalysts for water splitting and environmental remediation.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Accelerating SCR Catalyst Screening via DeepMD and Bayesian Optimization Reveals a Cross-Chemistry VOx Redox Bottleneck 通过DeepMD和贝叶斯优化加速SCR催化剂筛选揭示跨化学氧化还原瓶颈
IF 2.5 4区 化学
Catalysis Letters Pub Date : 2026-08-24 DOI: 10.1007/s10562-026-05488-0
Chengzheng Tong, Caixia Liu, Qingling Liu, Mingfa Yao, Hu Wang
{"title":"Accelerating SCR Catalyst Screening via DeepMD and Bayesian Optimization Reveals a Cross-Chemistry VOx Redox Bottleneck","authors":"Chengzheng Tong,&nbsp;Caixia Liu,&nbsp;Qingling Liu,&nbsp;Mingfa Yao,&nbsp;Hu Wang","doi":"10.1007/s10562-026-05488-0","DOIUrl":"10.1007/s10562-026-05488-0","url":null,"abstract":"<p>High-throughput density functional theory (DFT) screening of selective catalytic reduction (SCR) catalysts remains computationally expensive because each electronic structure evaluation of the V<span>(_2)</span>O<span>(_5)</span>-WO<span>(_3)</span>/TiO<span>(_2)</span> composition space requires 24–72 h on modern computing clusters. Applied across NH<span>(_3)</span>-SCR, MeOH-SCR, and CO-SCR, an integrated pipeline combining deep potential molecular dynamics (DeepMD) with uncertainty-guided Bayesian optimization (UGBO) reveals a consistent descriptor importance pattern: V loading, W:V ratio, and oxygen vacancy concentration rank as the three dominant determinants (collective ARD weight 0.81−0.82), with V loading importance decreasing and oxygen vacancy importance increasing as reductant strength weakens. This cross-chemistry convergence indicates that VO<span>(_x)</span> redox chemistry governs catalytic performance, with reductant strength modulating whether active site count or redox efficiency becomes rate-limiting. The DeepMD potential achieves energy and force <span>(R^{2})</span> of 0.995 and 0.963 relative to DFT references. UGBO converges to a predicted optimal T<span>(_{90})</span> of 231 <span>(^{circ })</span>C within 5.2 acquisition rounds, a <span>(2.5times )</span> acceleration over GPBO-EI, and yields consistent predictive accuracy across all three chemistries (<span>(R^{2} ge 0.926)</span>). The full-cycle screening cost of $16,452 represents an estimated 84% reduction relative to exhaustive DFT screening.</p>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 9","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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