ChemPlusChem最新文献_第3页

Improving Droplet Retention on Hydrophobic Leaf Surfaces via Nonionic Hyperbranched Surfactants 利用非离子型超支化表面活性剂提高液滴在疏水叶片表面的保留。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-21 DOI: 10.1002/cplu.70245

Yiyu Zhang, Mingdong Cheng, Kaiwei Ren, Cheng Chen, Yurong Liu, Jing Zhang, Ziyi Yu

{"title":"Improving Droplet Retention on Hydrophobic Leaf Surfaces via Nonionic Hyperbranched Surfactants","authors":"Yiyu Zhang, Mingdong Cheng, Kaiwei Ren, Cheng Chen, Yurong Liu, Jing Zhang, Ziyi Yu","doi":"10.1002/cplu.70245","DOIUrl":"10.1002/cplu.70245","url":null,"abstract":"Massive pesticide loss during field application leads to severe environmental contamination and low utilization efficiency, while existing mitigation strategies are often operationally complex or limited to a single spraying stage. In this work, a nonionic hyperbranched surfactant was rationally designed to simultaneously regulate droplet deposition, diffusion-wetting, and retention on hydrophobic plant surfaces, thereby improving pesticide utilization. Specifically, a terminal alkene-functionalized hyperbranched PEG-PPG copolymer was synthesized via in situ RAFT polymerization and further grafted with amino-functionalized fluorinated hydrocarbons through Michael addition. The resulting surfactant effectively suppressed droplet bouncing, enhanced spreading, and delayed evaporation. Among the synthesized variants, HB-M-F1 exhibited the best interfacial regulation performance. As a tank-mix adjuvant for glyphosate isopropylammonium (41% AS), only 0.1 wt% HB-M-F1 significantly improved herbicidal efficacy, increasing the inhibition rate and mortality of Echinochloa crus-galli from 98.00% and 81.25% to 99.70% and 93.75%, respectively, and those of Portulaca oleracea from 88.76% and 62.50% to 90.63% and 75.00%. These results highlight the potential of hyperbranched surfactants to enhance pesticide deposition, uptake, and herbicidal performance at low dosages.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011731","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

Ytterbium-Induced In Situ Formation of Fe2O3/YbFeO3 Heterostructure: A Highly Stable Capacitive Anode Material for Lithium-Ion Batteries 钇诱导原位形成Fe2O3/YbFeO3异质结构：锂离子电池的高稳定电容负极材料。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-21 DOI: 10.1002/cplu.70253

Zhan-Peng Zhao, Zi-Yu Dong, Nuo Xu, Jia-Yi Ma, Yu-Tong Wang, Si-Ao Lv, Peng-Fei Wang, Yu-Hang Zhang, Li-Yan Tian, Gang Yang, Fa-Nian Shi

{"title":"Ytterbium-Induced In Situ Formation of Fe2O3/YbFeO3 Heterostructure: A Highly Stable Capacitive Anode Material for Lithium-Ion Batteries","authors":"Zhan-Peng Zhao, Zi-Yu Dong, Nuo Xu, Jia-Yi Ma, Yu-Tong Wang, Si-Ao Lv, Peng-Fei Wang, Yu-Hang Zhang, Li-Yan Tian, Gang Yang, Fa-Nian Shi","doi":"10.1002/cplu.70253","DOIUrl":"10.1002/cplu.70253","url":null,"abstract":"Iron oxide is a promising candidate for a lithium-ion battery anode material due to its high theoretical capacity, yet it suffers from poor conductivity and severe volume expansion. This work utilizes rare-earth ytterbium (Yb) modification to engineer the crystal structure of iron oxide via in situ construction of a Fe2O3/YbFeO3 heterostructure. Ytterbium was selected for its unique electronic structure and larger ionic radius, enabling adjustment of the local electronic environment and enhancing structural tolerance. Using FeCl3 and YbCl3 as precursors, a Fe–Yb composite with a molar ratio of 20:1 was synthesized via hydrothermal synthesis, followed by calcination at 700, 800, and 900 °C. The calcination temperature critically influenced electrochemical performance, with the 800 °C-treated sample (FeYb-800) exhibiting optimal characteristics: it retained a high reversible capacity of 700 mAh g−1 after 100 cycles and maintained a stable capacity of ~600 mAh g−1 after 500 cycles at 0.5 A g−1. Structural analysis indicates that ytterbium incorporation promotes the formation of a porous Fe2O3/YbFeO3 heterostructure. This architecture not only provides abundant active sites but also mitigates volume changes during cycling, effectively suppressing electrode degradation. This study successfully validates a viable strategy for fabricating high-performance anode materials with promising potential for high-energy-density lithium-ion batteries via rare-earth ytterbium modification.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011733","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

A Robust Equivalent Circuit Model for DNA-Mediated Electrochemistry dna介导电化学的鲁棒等效电路模型。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-16 DOI: 10.1002/cplu.70244

Melodee O. Seifi, Stephanie Untermeyer, Victoria K. Wolf, Akbar Ali, Jason D. Slinker

{"title":"A Robust Equivalent Circuit Model for DNA-Mediated Electrochemistry","authors":"Melodee O. Seifi, Stephanie Untermeyer, Victoria K. Wolf, Akbar Ali, Jason D. Slinker","doi":"10.1002/cplu.70244","DOIUrl":"10.1002/cplu.70244","url":null,"abstract":"DNA-mediated electrochemistry is a powerful technique for biosensing and understanding fundamental charge transfer reactions in DNA. Electrochemical impedance spectroscopy (EIS) is a ubiquitous tool for following DNA/RNA hybridization and biosensing with DNA. Despite the broad applicability of these two electrochemical methods, EIS is underutilized in DNA-mediated electrochemistry. Here, we use EIS with equivalent-circuit modeling to develop a robust circuit that represents DNA-mediated electrochemistry with a covalently bound redox probe on chips bearing multiplexed electrodes. This model circuit consistently decomposed into contributions from the working-electrode double layer, the counter electrode interface, and the solution resistance. Subsequently, this model was used to discern rational, statistically significant changes in circuit parameters that occurred upon changing the buffer, reducing the redox probe, and in the absence of DNA. Using the multiplexed chip platform with the EIS model circuit, the influence of single base pair mismatches was investigated relative to fully well-matched controls. EIS analysis revealed that the inclusion of the single base pair mismatch modulates the electrical double-layer resistance between the DNA-modified electrodes. Overall, these results show that impedance-derived interfacial parameters are sensitive to DNA structure, redox state, and the solution environment, providing new insight into the mechanisms governing DNA-mediated electrochemistry.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981631","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

Palladium Catalysts for the Direct Synthesis of Hydrogen Peroxide: Reasons for the Different Effects of p-Elements (P, S) and Medium Modifiers 直接合成过氧化氢的钯催化剂：P元素（P， S）和介质改性剂影响不同的原因

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-16 DOI: 10.1002/cplu.70243

Elena A. Milenkaya, Lyudmila B. Belykh, Vladlen V. Akimov, Vladimir L. Tauson, Anton A. Maltsev, Tatyana A. Kornaukhova

{"title":"Palladium Catalysts for the Direct Synthesis of Hydrogen Peroxide: Reasons for the Different Effects of p-Elements (P, S) and Medium Modifiers","authors":"Elena A. Milenkaya, Lyudmila B. Belykh, Vladlen V. Akimov, Vladimir L. Tauson, Anton A. Maltsev, Tatyana A. Kornaukhova","doi":"10.1002/cplu.70243","DOIUrl":"10.1002/cplu.70243","url":null,"abstract":"The influence of the nature, concentration, and ratio of reaction medium modifiers on the properties of phosphorus- or sulfur-modified palladium catalysts in the direct synthesis of H2O2 has been investigated. The causes of the extreme dependence of productivity and selectivity of the 3%Pd–1.0P/HZSM-5 catalyst on the modifier ratio (H2SO4:KBr) have been established and discussed. It has been shown that the role of KBr in the performance of the 3%Pd–1.0P/HZSM-5 catalyst in direct H2O2 synthesis depends on the nature of the Brønsted acid. Regardless of the nature of the reaction medium modifiers, the 3%Pd–0.25S/NaZSM-5 and 3%Pd–0.5S/NaZSM-5 catalysts exhibit significantly lower H2O2 yields than the 3%Pd–1.0P/HZSM-5 catalyst. The composition of the surface layer of two PdS samples was determined by XPS. The main reasons for the different modifying effects of p-elements have been examined. The transition to sulfur-enriched, low-activity palladium surface sulfides with increasing S:Pd ratio, the presence of sulfur oligomers (Sn) on the Pd particle surface, and likely the higher ionic character of the PdS bond compared to the PdP bond account for the low reactivity of PdS catalysts in the direct synthesis of H2O2 under mild conditions.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981658","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

Bioenzymatic Approach to Cholesterol Detection Using Cholesterol Oxidase-Immobilized Copper-Incorporated Zeolitic Imidazolate Framework-8 胆固醇氧化酶固定化铜掺杂沸石咪唑酸框架生物酶法检测胆固醇

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-16 DOI: 10.1002/cplu.202600008

Aswathi Mechoor, Na Kong, Sheela Berchmans, Wenrong Yang, V. Ganesh

{"title":"Bioenzymatic Approach to Cholesterol Detection Using Cholesterol Oxidase-Immobilized Copper-Incorporated Zeolitic Imidazolate Framework-8","authors":"Aswathi Mechoor, Na Kong, Sheela Berchmans, Wenrong Yang, V. Ganesh","doi":"10.1002/cplu.202600008","DOIUrl":"10.1002/cplu.202600008","url":null,"abstract":"A significant challenge in creating enzyme-based electrochemical biosensors is the immobilization of enzymes onto the electrode surface while retaining their activity. High surface area, tunable porosity, biocompatibility, and stability of metal-organic frameworks (MOFs) make them a suitable matrix for the immobilization of enzymes. Besides acting as an effective immobilization platform, MOFs exhibit interesting enzyme-mimicking capabilities as well. In this study, we demonstrate dual functionality of copper-incorporated zeolitic imidazolate framework-8 (Cu@ZIF-8) both as a peroxidase mimic and as an efficient immobilization matrix for the enzyme, cholesterol oxidase (ChOx), enabling the electrochemical sensing of cholesterol. ChOx enzyme is immobilized onto Cu@ZIF-8 using biomimetic mineralization strategy. Enhanced sensitivity and lowered Michaelis–Menten constant values are observed for enzyme-immobilized system compared to the nonimmobilized system, indicating the stronger substrate affinity of the developed sensing platform. This suggests that Cu@ZIF-8 acts as a scaffold for the enzyme immobilization and improves the enzyme stability and reaction kinetics. Moreover, this strategy also avoids the complications of using multiple enzymes for sensing purposes. This dual functionality of MOFs enhances the stability and selectivity of the biosensor while eliminating the use of multiple enzymes and thus paves the way for the fabrication of cost-effective and robust next-generation biosensors.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981636","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

Influence of Glycine Betaine Based-Ionic Liquids on Rheological, Mechanical and Barrier Properties of Poly(butylene-adipate-co-terephthalate)/Poly(lactic acid) (PBAT/PLA) Blends 甘氨酸甜菜碱基离子液体对聚己二酸丁酯/聚乳酸共混物流变学、力学和屏障性能的影响

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-16 DOI: 10.1002/cplu.70238

Houssém Chabane, Mohamed Yousfi, Aminou Mohamadou, Laurent Dupont, Valeria Bugatti, Giuliana Gorrasi, Claudia Merlini, Jannick Duchet-Rumeau, Sébastien Livi

{"title":"Influence of Glycine Betaine Based-Ionic Liquids on Rheological, Mechanical and Barrier Properties of Poly(butylene-adipate-co-terephthalate)/Poly(lactic acid) (PBAT/PLA) Blends","authors":"Houssém Chabane, Mohamed Yousfi, Aminou Mohamadou, Laurent Dupont, Valeria Bugatti, Giuliana Gorrasi, Claudia Merlini, Jannick Duchet-Rumeau, Sébastien Livi","doi":"10.1002/cplu.70238","DOIUrl":"10.1002/cplu.70238","url":null,"abstract":"Various industrial sectors require the development of biodegradable polymer blends with good interfacial adhesion, melt processability, mechanical performance, water, and gas barrier properties. To achieve these objectives, research efforts are focused on the discovery of promising alternatives to conventional compatibilizers. Recently, ionic liquids (ILs) have emerged as innovative compatibilizing agents due to their infinite possible combinations. Here, biopolymer blends based on poly(butylene-adipate-co-terephthalate)/poly(lactic acid) (PBAT/PLA) blends were processed by melt extrusion process using glycine betaine-based ILs as more environmentally friendly interfacial agents. In fact, only 1 wt% of ILs was incorporated into PBAT/PLA blends, leading to a co-continuous morphology characterized by the formation of PLA fibrils with various thicknesses and lengths, having a significant influence on the rheological, mechanical, water, and gas barrier properties. Then, we have demonstrated that the use of these ILs induced good mechanical performance (Young's modulus ~540 MPa, % strain: 270%–400%), combined with a reduction of almost 10 times in water vapor permeability (WVP). In addition, for a better understanding, the prediction of the permeability to gas of the formulations was performed by using the Nielsen model and compared to the experimental values (40%–75%), highlighting a good correlation between both methods.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981648","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

Influence of Cathode Origin on the Crystallization of LiNbO3 Coatings on Ni-Rich Layered Oxides 阴极来源对富镍层状氧化物LiNbO3涂层结晶的影响。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-16 DOI: 10.1002/cplu.70248

Valeriu Mereacre, Yiran Guo, Ruochen Xu, Anna-Lena Hansen, Michael Knapp, Helmut Ehrenberg, Joachim R. Binder

{"title":"Influence of Cathode Origin on the Crystallization of LiNbO3 Coatings on Ni-Rich Layered Oxides","authors":"Valeriu Mereacre, Yiran Guo, Ruochen Xu, Anna-Lena Hansen, Michael Knapp, Helmut Ehrenberg, Joachim R. Binder","doi":"10.1002/cplu.70248","DOIUrl":"10.1002/cplu.70248","url":null,"abstract":"Layered transition-metal oxides are widely used as cathode materials for lithium-ion batteries, and surface coating with lithium niobates is a common strategy to improve their electrochemical performance. In many studies, the formation of crystalline Li3NbO4 is reported as the final product of Li–Nb–O coating processes after thermal treatment. However, experimental observations obtained for different cathode morphologies and processing conditions indicate that the structural evolution of Li–Nb–O coatings is more complex. A systematic analysis of temperature-dependent diffraction data, combined with comparison to literature results for structurally related systems, shows that Li3NbO4 is not the only crystalline phase that can form during high-temperature treatment. Depending on coating optimization, cathode morphology, and thermal history, the formation of an Nb-stabilized rock-salt–type Li–Nb–M–O phase, described as xLi3NbO4−(1−x)LiMO2 (M = Ni, Co, Mn), is observed. These findings explain the absence of LiNbO3 and/or Li3NbO4 reflections in certain coated materials and demonstrate that the frequent assignment of Li–Nb–O coating products solely to Li3NbO4 is incomplete. The results were obtained from samples containing increased Li–Nb coating amounts to facilitate detection of crystalline reaction products by laboratory X-ray diffraction (XRD).","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13581342/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Charge Transfer-Induced Complexation of Urea Confined Within 1,4-Dimethoxypillar[5]arene 1,4-二甲氧基柱[5]芳烃内尿素的电荷转移诱导络合

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-11 DOI: 10.1002/cplu.70218

Sanhita V. Patil, Asmita B. Jarange, Shridhar P. Gejji, Nazmeen A. Sayyed, Shrikrishna D. Sartale, Muntjeeb M. Syed, Pooja J. Doshi, Sharadchandra T. Gawhale, Dipalee D. Malkhede

{"title":"Charge Transfer-Induced Complexation of Urea Confined Within 1,4-Dimethoxypillar[5]arene","authors":"Sanhita V. Patil, Asmita B. Jarange, Shridhar P. Gejji, Nazmeen A. Sayyed, Shrikrishna D. Sartale, Muntjeeb M. Syed, Pooja J. Doshi, Sharadchandra T. Gawhale, Dipalee D. Malkhede","doi":"10.1002/cplu.70218","DOIUrl":"https://doi.org/10.1002/cplu.70218","url":null,"abstract":"The synthesis, molecular structure, and spectral characteristics of inclusion complexes of 1,4-dimethoxypillar[5]arene (DMP5A) macrocyclic host with 1-(2-chloropyridin-4-yl)-3-phenylurea (ClPU) and 1,3-bis(4-chlorophenyl)urea (ClU) guests are characterized by 1H/2D NMR, infrared spectroscopy, high-resolution mass spectrometry, and steady-state fluorescence experiments alongside ωB97x-based density functional theory (DFT). The molecular structure of the ClU⊂DMP5A complex predicted from the present DFT calculations reveals that the ClU guest is completely encapsulated within the cavity of DMP5A. The ClU⊂DMP5A complex is stabilized by C–H···π interactions between the methoxy protons of DMP5A and the aromatic rings of ClU, together with displaced π–π interactions, visualized as green sheet-like regions in noncovalent interaction–reduced density gradient analysis. On the other hand, the pyridine ring of ClPU interacts primarily with the methoxy substituents of DMP5A. The calculated interaction energy of ClU⊂DMP5A (−133.2 kJ mol−1) is ≈2.9 times greater than that of ClPU⊂DMP5A, indicating significantly stronger binding. Time-resolved fluorescence measurements show a reduced average lifetime for ClU⊂DMP5A, consistent with ground-state complex formation. Cyclic voltammetry further demonstrates donor–acceptor Lewis-type interactions, with the fully encapsulated ClU⊂DMP5A complex exhibiting a two-electron transfer process, highlighting the influence of guest encapsulation on host–guest binding and charge transfer behavior.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148942965","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

Rational Design of NiCo-Metal–Organic Framework Coupled g-C3N4 Nanohybrids for Efficient Overall Water Splitting 镍-金属-有机骨架耦合g-C3N4纳米杂化体的合理设计及高效整体水分解

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-11 DOI: 10.1002/cplu.70241

Ilaiyaraja Periyaiah, Ilaiyaraja Perumal

{"title":"Rational Design of NiCo-Metal–Organic Framework Coupled g-C3N4 Nanohybrids for Efficient Overall Water Splitting","authors":"Ilaiyaraja Periyaiah, Ilaiyaraja Perumal","doi":"10.1002/cplu.70241","DOIUrl":"https://doi.org/10.1002/cplu.70241","url":null,"abstract":"Electrochemical water splitting is a promising and eco-friendly approach for hydrogen generation, providing a sustainable and clean energy alternative. Hydrogen, as a zero-emission fuel, offers great potential for addressing global energy and environmental sustainability challenges. In this research work, we developed a hybrid catalyst composed of a NiCo-based bimetallic terephthalic acid (NC-MOF) integrated with a g-C3N4 (GCN) sheet-like morphology. This composite was specifically developed to combine the excellent redox and catalytic properties of NC-MOF with the high stability and conductivity of GCN. The synergistic interaction between these two components facilitates efficient electron transfer and provides abundant active sites, enhancing overall catalytic performance. Electrochemical analysis performed in 1 M KOH demonstrated that the NC-MOF@GCN catalyst exhibits low overpotentials of 250 mV for OER and 190 mV for HER with a current density of 10 mA cm−2. Furthermore, this catalyst maintained outstanding stability during 48 h of continuous operation. The strong interfacial interaction between NC-MOF and GCN contributes to improved energy efficiency and durability, making this hybrid material a promising candidate for practical water-splitting systems. Overall, this work highlights the potential of NC-MOF@GCN as a cost-effective and robust electrocatalyst for advancing green hydrogen production technologies.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148942966","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

Chemical Accuracy in Computational Prediction of PFAS–Cyclodextrin Binding: A Multilevel SQM/QM Study With Experimental Validation pfas -环糊精结合计算预测的化学准确性：具有实验验证的多层次SQM/QM研究

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-09-11 DOI: 10.1002/cplu.70228

Stanisław Wacławek, Christopher Hobbs, Pavlína Konopáčová, Radka Guldanová, Michal Řezanka

{"title":"Chemical Accuracy in Computational Prediction of PFAS–Cyclodextrin Binding: A Multilevel SQM/QM Study With Experimental Validation","authors":"Stanisław Wacławek, Christopher Hobbs, Pavlína Konopáčová, Radka Guldanová, Michal Řezanka","doi":"10.1002/cplu.70228","DOIUrl":"https://doi.org/10.1002/cplu.70228","url":null,"abstract":"Achieving chemical accuracy in the prediction of host–guest binding free energies remains a central challenge in computational chemistry, particularly for flexible supramolecular systems in aqueous environments. Here, we demonstrate that a multilevel CREST/CENSO SQM/QM workflow based on Grimme's r2SCAN-3c methodology can predict β-cyclodextrin binding free energies for perfluoroalkyl carboxylic acids (PF4–PF8) with near-quantitative agreement with experiment. Calculated binding free energies were validated against isothermal titration calorimetry (ITC) measurements, yielding a mean absolute error of 0.86 kcal mol−1 and thereby achieving chemical accuracy. Both computational and experimental results reveal a pronounced chain-length dependence, with binding affinity decreasing toward shorter PFAS. Energy decomposition analysis shows that selectivity is governed primarily by electronic interactions, dominated by dispersion along the fluorocarbon chain. Noncovalent interaction analysis further identifies carboxylate hydrogen bonding at the primary rim of β-cyclodextrin as a key anchoring interaction. These results establish an efficient and robust quantum-mechanical framework for predicting PFAS–cyclodextrin complexation and provide a rational basis for the computational screening and design of cyclodextrin-based sorbents for PFAS remediation.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148942963","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