Chemphyschem最新文献_第2页

Influence of Low Magnetic Field on Hydrogen Evolution Reaction Performance of NiCoP Nanorods. 低磁场对NiCoP纳米棒析氢反应性能的影响

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-10 DOI: 10.1002/cphc.202500004

Vishwanath Ankalgi, Mohammed Arkham Belgami, Mihir Sahoo, Debabrata Mishra, Erdenebayar Baasanjav, Kalpataru Pradhan, Sang Mun Jeong, Chandra Sekhar Rout

{"title":"Influence of Low Magnetic Field on Hydrogen Evolution Reaction Performance of NiCoP Nanorods.","authors":"Vishwanath Ankalgi, Mohammed Arkham Belgami, Mihir Sahoo, Debabrata Mishra, Erdenebayar Baasanjav, Kalpataru Pradhan, Sang Mun Jeong, Chandra Sekhar Rout","doi":"10.1002/cphc.202500004","DOIUrl":"https://doi.org/10.1002/cphc.202500004","url":null,"abstract":"Developing non-precious, high-efficiency, and durable electrocatalysts for H2 evolution in acidic media is highly desirable. Extensive research has focused on improving electrocatalyst activity through techniques like defect engineering, composite formation, and doping. Here, we report NiCoP nanorods' electrocatalytic activity enhancement by applying an external magnetic field. The nanorods were synthesized via a simple hydrothermal method. When coated onto carbon paper, the NiCoP nanorods exhibited an overpotential of 100 mV at 10 mA cm-2. However, under a low magnetic field of 2000 G, the overpotential reduced to 62 mV at 10 mA cm-2 in 0.5 M H2SO4, demonstrating that the external magnetic field positively affects the kinetic process of the NiCoP nanostructure. The improved mass transport through Lorentz force and the uniform alignment of magnetic moments of the material in the presence of magnetic field serve for the purpose of enhanced HER activity. Our density functional theory-based calculations support this scenario that the spin alignment can boost HER activity. These results suggest an alternative strategy for further improving the HER properties of electrocatalysts by utilizing an external magnetic field.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500004"},"PeriodicalIF":2.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143986222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Structural Investigation and Enriched Catalysis of Cu-complex Encapsulated Microporous Catalyst with Pragmatic Modelling for Prediction of Activity by Using Machine Learning. cu -配合物包封微孔催化剂的结构研究与富集催化及应用机器学习预测活性的实用建模。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-09 DOI: 10.1002/cphc.202400950

Rohit Prajapati, Jetal Chaudhari, Parikshit Paredi, Nao Tsunoji, Daksh Vyawhare, Rayan Bandyopadhyay, Krupa Shah, Rajib Bandyopadhyay, Mahuya Bandyopadhyay

{"title":"Structural Investigation and Enriched Catalysis of Cu-complex Encapsulated Microporous Catalyst with Pragmatic Modelling for Prediction of Activity by Using Machine Learning.","authors":"Rohit Prajapati, Jetal Chaudhari, Parikshit Paredi, Nao Tsunoji, Daksh Vyawhare, Rayan Bandyopadhyay, Krupa Shah, Rajib Bandyopadhyay, Mahuya Bandyopadhyay","doi":"10.1002/cphc.202400950","DOIUrl":"https://doi.org/10.1002/cphc.202400950","url":null,"abstract":"A facile and efficient post-synthetic method has been systematically employed to prepare a hybrid silicoaluminophosphate by immobilizing a mixed ligand copper (׀׀) complex comprising 2,9-dimethyl-1,10-phenanthroline and copper nitrate on base-functionalized material. The effective activity of this catalyst in ring opening reaction of epoxide was achieved when this complex was anchored on amine functionalized SAPO materials. Structure, phase integrity, thermal stability and the existence of functional groups are identified by using different analytical techniques like powder XRD, N2 adsorption-desorption, FT-IR, nuclear magnetic resolution, etc. 90% and 88% conversion were achieved using copper complex immobilized SAPO-34, and SAPO-5 materials, respectively which demonstrate the effectiveness of the materials for this reaction. Machine learnings are employed to predict product conversion and selectivity for scaling up the reaction for further industrial applications. Linear regression (LR), support vector machine (SVM), and k-nearest neighbors (kNN), have been utilized in this study, whereas SVM and kNN both exhibited good performance in predicting catalyst conversion and selectivity, by analysing mean squared error (MSE), mean absolute percentage error (MAPE), and R score. This study showcases the innovative synthesis and performance of the hybrid silicoaluminophosphate catalyst, illustrating the accurate predictive machine learning algorithms to find quality of catalyst for specific reactions.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400950"},"PeriodicalIF":2.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143978759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Capacitance measurements for evaluating electrochemical double layer models and potentials of zero charge - A reassessment. 评价电化学双层模型和零电荷电位的电容测量。再评价

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-08 DOI: 10.1002/cphc.202401088

Maximilian Schalenbach, Hermann Tempel, Rüdiger-A Eichel

{"title":"Capacitance measurements for evaluating electrochemical double layer models and potentials of zero charge - A reassessment.","authors":"Maximilian Schalenbach, Hermann Tempel, Rüdiger-A Eichel","doi":"10.1002/cphc.202401088","DOIUrl":"https://doi.org/10.1002/cphc.202401088","url":null,"abstract":"Differential capacitances (DCAPs) derived from electrostatic Gouy-Chapman-type models for electrochemical double layers (DLs) typically show valley, bell, or camel-type profiles as a function of the potential, centered around the potential of zero charge (PZC). These DCAP-profiles are routinely evaluated with measured potential-dependencies of capacitances. Here, the influences of hydrogen evolution, oxygen reduction, and oxide formation on the potential dependence of the capacitance of a polished gold electrode are experimentally examined. These parasitic reactions are found to cause most of the features that are typically attributed to intrinsic DL properties. With these insights, the historical development of the literature regarding the development of the theoretical framework with capacitance measurements is critically reevaluated and drawbacks of the 100-year-old Gouy-Chapman theory for the double layer are discussed. Moreover, DCAPs as differences of electrostatic states are discussed as unable to portray measured capacitances that result from a capacitive-resistive dynamic charge displacement in the DL. Hence, the link between theory and experiments is critically assessed, motivating the need for more advanced atomistic models to adequately portray the double layer.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401088"},"PeriodicalIF":2.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143986116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Molecular Understanding of Polyaniline in Imidazolium based Ionic-Liquid and Water Mixtures: A Molecular Dynamics Simulation Study. 咪唑基离子-液体和水混合物中聚苯胺的分子理解：分子动力学模拟研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-08 DOI: 10.1002/cphc.202500068

Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi

{"title":"Molecular Understanding of Polyaniline in Imidazolium based Ionic-Liquid and Water Mixtures: A Molecular Dynamics Simulation Study.","authors":"Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi","doi":"10.1002/cphc.202500068","DOIUrl":"https://doi.org/10.1002/cphc.202500068","url":null,"abstract":"Monitoring of the interactive influence of cations and anions is inevitable for the development of conductive membranes using polyaniline (PANI). In this paper, EB (emeraldine base) and ES (emeraldine salt) forms of PANI structural properties were understood in different imidazolium ionic liquid-water mixtures using molecular dynamics simulations. We calculate the conformational and structural properties of PANI using the combinations of two cations (1-ethyl-3-methylimidazolium [EMIM]+ and 1-butyl-3-methylimidazolium [BMIM]+) and five anions (acetate [ACT]-, formate [FRM]-, trifluoromethyl-sulfonate [TFS]-, benzoate [BEZ]-, and nitrate [NO3]-). Based on various structural properties, it is understood that the anions play a dominant interactions with EB or ES compared to cations. Interestingly, we observe that the radius of gyration shows an increase with [BMIM]+ and a decrease with [EMIM]+ with respect to the increasing size of the anion. There is a decrease in van der Waals interaction for ES due to the elongation of the chain when compared to EB. The excess molar volume shows more solvation behaviour for ES than EB. Nevertheless, increase in anion size leads to the favourable solvation of EB and ES. These observations help in the selection of the best combination of ILs for the sustainable designing of polymer membranes and their applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500068"},"PeriodicalIF":2.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143961338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Star-Shaped Molecules with Indolo[3,2,1-jk]carbazole Core: a Comprehensive Study of Light-Emitting Materials. 含吲哚[3,2,1-jk]咔唑核的星形分子：发光材料的综合研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-08 DOI: 10.1002/cphc.202500072

Grazyna Szafraniec-Gorol, Dawid Zych, Sonia Kotowicz, Sylwia Zimosz, Mariola Siwy, Ewa Schab-Balcerzak, Marcin Szalkowski, Sebastian Mackowski, Aneta Slodek

{"title":"Star-Shaped Molecules with Indolo[3,2,1-jk]carbazole Core: a Comprehensive Study of Light-Emitting Materials.","authors":"Grazyna Szafraniec-Gorol, Dawid Zych, Sonia Kotowicz, Sylwia Zimosz, Mariola Siwy, Ewa Schab-Balcerzak, Marcin Szalkowski, Sebastian Mackowski, Aneta Slodek","doi":"10.1002/cphc.202500072","DOIUrl":"https://doi.org/10.1002/cphc.202500072","url":null,"abstract":"Novel star-shaped derivatives of indolo[3,2,1-jk]carbazole (ICz) were obtained and thoroughly studied. They incorporate large chromophores, specifically fluorene(ICz-A), carbazole(ICz-B), phenothiazine(ICz-C), and phenothiazine-carbaldehyde(ICz-D), all with long alkyl chains attached to the ICz core via acetylene linkages. The impact of different donor-acceptor substituents on optical, thermal, electrochemical, and electroluminescent properties of ICz derivatives has been systematically investigated and compared with the quantum chemical calculations. ICz derivatives in DCM solution exhibit photoluminescence across a spectrum, from deep blue to green. In the solid state, bathochromic shifts of the emission maxima were observed for all compounds, indicating interactions between molecules in the condensed phase. The ICz-D exhibits the highest emission efficiency in the solid state accompanied with the reduction in the FWHM of the emission peak, attributed to distorted plane of this molecule. The presence of \"butterfly\" phenothiazine rings and the aldehyde groups prevents electron transfer through intermolecular channels by acting as efficient blockers. For all compounds their ability for light emission under external voltage was tested, based on devices with a neat compound (ITO/PEDOT:PSS/ICz/Al) and with guest-host configuration (ITO/PEDOT:PSS/PVK:PBD:ICz/Al). In the electroluminescence spectra of all diodes one emission band in the 450-800 nm range was detected. Moreover, some of them exhibited voltage-dependent color variation.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500072"},"PeriodicalIF":2.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143955606","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Quantum Chemical Study on the Reaction Mechanism of 2,5-Furandicarboxylic Acid Decarboxylase. 2,5-呋喃二羧酸脱羧酶反应机理的量子化学研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-08 DOI: 10.1002/cphc.202500224

Xiang Sheng, Ziwei Liu, Wei Wang, Chenghua Zhang, Shiqing Zhang, Lijuan Ma, Hao Su

{"title":"Quantum Chemical Study on the Reaction Mechanism of 2,5-Furandicarboxylic Acid Decarboxylase.","authors":"Xiang Sheng, Ziwei Liu, Wei Wang, Chenghua Zhang, Shiqing Zhang, Lijuan Ma, Hao Su","doi":"10.1002/cphc.202500224","DOIUrl":"https://doi.org/10.1002/cphc.202500224","url":null,"abstract":"2,5-Furandicarboxylic acid decarboxylase (HmfF) belongs to the UbiD enzyme family, which employs the cofactor prenylated FMN (prFMN) for catalysis. This enzyme catalyzes the reversible decarboxylation of 2,5-furandicarboxylic acid (FDCA) to produce 2-furancarboxylic acid (F2C). In the present study, quantum chemical calculations are employed to investigate the substrate binding mode and reaction mechanism of HmfF. The calculations demonstrate that HmfF follows a nucleophilic attack mechanism, rather than the 1,3-dipolar cycloaddition mechanism, which was believed to be more commonly adopted by the prFMN-dependent decarboxylases. Interestingly, the five-membered heterocyclic intermediate characteristic of 1,3-dipolar cycloaddition can also be located. However, it is calculated to be only a fleeting intermediate that does not contribute to the catalysis. In the proposed mechanism of HmfF, the reaction initiates with a single C-C bond formation between FDCA and prFMN. Then, the C-C bond between the carboxylate and the furan group of FDCA breaks to release CO2, which is followed by a proton transfer from Glu259 to the decarboxylated intermediate, and the subsequent C-C bond cleavage to generate the F2C product. Additionally, the infeasibility of HmfF in promoting the decarboxylation of F2C is evaluated computationally, and the obtained information is helpful in designing mutations to enable this reactivity.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500224"},"PeriodicalIF":2.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143982046","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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-Step Mechanochemical Synthesis of Bulk Sized Electroactive MoS2/Oxalic Acid Dihydrate Composite for Catalytic Nitrophenol Reductions. 机械化学一步法合成大块电活性二硫化钼/草酸二水合物催化还原硝基苯酚。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-07 DOI: 10.1002/cphc.202500065

Bedanta Gogoi, Bitap Raj Thakuria, Himangshu Prabal Goswami

{"title":"One-Step Mechanochemical Synthesis of Bulk Sized Electroactive MoS2/Oxalic Acid Dihydrate Composite for Catalytic Nitrophenol Reductions.","authors":"Bedanta Gogoi, Bitap Raj Thakuria, Himangshu Prabal Goswami","doi":"10.1002/cphc.202500065","DOIUrl":"https://doi.org/10.1002/cphc.202500065","url":null,"abstract":"Nitrophenols are used in fabricating explosives and reported to be carcinogenic in nature, dictating a necessity for its efficient and eco-friendly reduction. Majority of such reductions involve multistep protocols that use expensive reagents. In this work, a one-step greener approach has been developed to mechanochemically prepare a cost-effective molybdenum disulfide (MoS2) and oxalic acid dihydrate based composite to catalytically reduce nitrophenols into their corresponding amine in aqueous medium. The catalyst works in-situ by virtue of the electroactivation of the morphologically rough MoS2 surface which generates nascent active sites. The active sites are composed of paramagnetic Mo5+ centers generated during the mechanical grinding process. The peritectoidically transformed oxalic acid dihydrate which is physisorbed on the MoS2 surface during the catalyst's preparation process, gets released in aqueous medium lowering the pH and accelerating the hydrolysis of BH4- . The BH4- quickly interacts with the nascent active sites propagating the reduction at a faster rate. We establish an Eley-Rideal mechanism that is responsible for remarkably high-rate constant. These findings are based on thorough analysis using UV-visible spectroscopy, powder X-ray diffraction, X-ray photoelectron spectroscopy, Raman and electron paramagnetic resonance spectroscopies, high-resolution mass spectrometry along with first-principles quantum mechanical solid-state calculations.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500065"},"PeriodicalIF":2.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143980573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Front Cover: Studies of the Catalytic Activity of New Nickel(II) Compounds Containing Pyridine Carboxylic Acids Ligands in Oligomerization Processes of Selected Olefins and Cyclohexyl Isocyanide (ChemPhysChem 9/2025) 封面：含吡啶羧酸配体的新型镍（II）化合物在选定烯烃和环己基异氰化物低聚过程中的催化活性研究（chemphychem 9/2025）

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-07 DOI: 10.1002/cphc.202580901

Marta Pawlak, Joanna Drzeżdżon, Katarzyna N. Jarzembska, Radosław Kamiński, Kacper Pobłocki, Janusz Datta, Dagmara Jacewicz

引用次数: 0

Superconducting lithium hydride in a chemical capacitor setup - a theoretical study. 化学电容器装置中超导氢化锂的理论研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-05 DOI: 10.1002/cphc.202500013

Wojciech Grochala, Piotr Szkudlarek, Christopher Renskers, Elena Roxana Margine

引用次数: 0

Recent Advances in Concentration Quenching-resistant Multi-resonance Thermally Activated Delayed Fluorescence Emitters. 耐浓度猝灭多共振热激活延迟荧光发射体的研究进展。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-05 DOI: 10.1002/cphc.202500201

Hua-Xiu Ni, Li Yuan, You-Xuan Zheng

{"title":"Recent Advances in Concentration Quenching-resistant Multi-resonance Thermally Activated Delayed Fluorescence Emitters.","authors":"Hua-Xiu Ni, Li Yuan, You-Xuan Zheng","doi":"10.1002/cphc.202500201","DOIUrl":"https://doi.org/10.1002/cphc.202500201","url":null,"abstract":"The research on multi-resonance thermally activated delayed fluorescence (MR-TADF) emitters has garnered increasing attention due to the exceptional photophysical properties of their corresponding organic light-emitting diodes (OLEDs), such as high efficiency and narrow emission features. However, they still face intractable issues like concentration-induced emission quenching, exciton annihilation, and spectral broadening. This review focuses on a sophisticated molecular design strategy named \"sterically wrapping of MR fluorophores\" to tackle the aforementioned problems. Bulky substituents isolate the MR emission core, thereby significantly reducing intermolecular interactions. Therefore, with these MR-TADF emitters, the OLEDs are capable of maintaining narrow emission bands while achieving high external quantum efficiencies across a wide concentration range from 1 wt% to 20 wt% and even at higher concentrations. This article reviews the latest advancements in MR-TADF emitters with suppressed concentration quenching and spectral broadening, emphasizing their chemical structures, optoelectronic properties, and device performances. Finally, the potential challenges and future perspectives of MR-TADF materials are analyzed to better comprehend the potential of efficient narrowband OLEDs.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500201"},"PeriodicalIF":2.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143961340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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