Chemphyschem最新文献_第5页

Investigating the Electrochemical Reduction of CO₂ to Oxalate in Aprotic Solvents with Pb. 研究了含铅非质子溶剂中CO2电化学还原为草酸盐的过程。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-11 DOI: 10.1002/cphc.202500136

Jinfeng Jia, Jiayi Chen, Ioannis Katsounaros, Emiel de Smit, Saifudin M Abubakar, Shuo Chen, Lei Wang, Yanwei Lum

引用次数: 0

Influence of Low Magnetic Fields on Hydrogen Evolution Reaction Performance of NiCoP Electrocatalysts. 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 Fields on Hydrogen Evolution Reaction Performance of NiCoP Electrocatalysts.","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":"10.1002/cphc.202500004","url":null,"abstract":"Developing nonprecious, 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, nickel-cobalt phosphide (NiCoP) nanorods' electrocatalytic activity enhancement by applying an external magnetic field is reported. The nanorods are synthesized via a simple hydrothermal method. When coated onto carbon paper, the NiCoP nanorods exhibit 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 the Lorentz force and the uniform alignment of magnetic moments of the material in the presence of a magnetic field serve for the purpose of enhanced hydrogen evolution reaction (HER) activity. The 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":"e2500004"},"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 Modeling 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, Daksh Vyawhare, Nao Tsunoji, Rayan Bandyopadhyay, Krupa Shah, Rajib Bandyopadhyay, Mahuya Bandyopadhyay

{"title":"Structural Investigation and Enriched Catalysis of Cu-Complex-Encapsulated Microporous Catalyst with Pragmatic Modeling for Prediction of Activity by Using Machine Learning.","authors":"Rohit Prajapati, Jetal Chaudhari, Parikshit Paredi, Daksh Vyawhare, Nao Tsunoji, Rayan Bandyopadhyay, Krupa Shah, Rajib Bandyopadhyay, Mahuya Bandyopadhyay","doi":"10.1002/cphc.202400950","DOIUrl":"10.1002/cphc.202400950","url":null,"abstract":"Silicoaluminophosphates (SAPOs) are structurally diverse materials widely used in separation, catalysis, and environmental applications. In this study, a simple post-synthetic method is used to create a hybrid porous material by immobilizing a copper(II) complex onto base-functionalized SAPO molecular sieves. The copper complex, synthesized using 2,9-dimethyl-1,10-phenanthroline and copper nitrate, is structurally confirmed through single-crystal X-ray diffraction. The effective activity in ring-opening reaction of epoxide is achieved when this complex is anchored on amine-functionalized SAPO materials. Characterization techniques such as powder X-ray diffraction, N2 adsorption-desorption, Fourier transform infrared spectroscopy, nuclear magnetic resonance, scanning electron microscope, and thermogravimetric analysis confirm the structural integrity, surface properties, and thermal stability of the materials. High conversion efficiencies of 90% and 88% are achieved using copper-complex-immobilized SAPO-34 and SAPO-5, respectively. To enhance industrial applicability, machine learning techniques are applied to predict product conversion and selectivity. Methods such as linear regression, support vector machine (SVM), and k-nearest neighbors (kNN) are evaluated, with SVM and kNN showing strong predictive performance. Error metrics like mean-squared error, mean absolute percentage error, and R score validate the model accuracy. This work highlights the effective integration of functionalized SAPOs with ML tools for catalytic optimization and industrial-scale applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2400950"},"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":"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. 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 potential-dependent capacitance 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 in relation to capacitance measurements is critically reevaluated. As a result, drawbacks of the 100-year-old Gouy-Chapman theory for the DL are identified. Moreover, DCAPs as differences of electrostatic states are discussed as unable to portray measured capacitances that result from capacitive-resistive and dynamic charge displacements in the DL. Hence, the links between theories and experiments are critically assessed, motivating the need for more advanced atomistic models to adequately portray the DL.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2401088"},"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":"10.1002/cphc.202500068","url":null,"abstract":"Monitoring interactive influence of cations and anions is inevitable for the development of conductive membranes using polyaniline (PANI). Herein, emeraldine base (EB) and emeraldine salt (ES) forms of PANI structural properties are understood in different imidazolium ionic liquid-water mixtures using molecular dynamics (MD) simulations. 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]-) are calculated. Based on various structural properties, it is understood that the anions play a dominant interaction with EB or ES compared to cations. Interestingly, it is observed 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 behavior for ES than EB. Nevertheless, an increase in anion size leads to the favorable 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":"e2500068"},"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":"10.1002/cphc.202500072","url":null,"abstract":"Novel star-shaped derivatives of indolo[3,2,1-jk]carbazole (ICz) are 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 by the reduction in the FWHM of the emission peak, attributed to the 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":"26 12","pages":""},"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

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

{"title":"Quantum Chemical Study on the Reaction Mechanism of 2,5-Furandicarboxylic Acid Decarboxylase.","authors":"Ziwei Liu, Wei Wang, Chenghua Zhang, Shiqing Zhang, Lijuan Ma, Hao Su, Xiang Sheng","doi":"10.1002/cphc.202500224","DOIUrl":"10.1002/cphc.202500224","url":null,"abstract":"2,5-Furandicarboxylic acid decarboxylase (HmfF) belongs to the UbiD family, which employs the cofactor prenylated flavin mononucleotide (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 is believed 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 only a fleeting intermediate that does not contribute to the catalysis. In the proposed mechanism, 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 <math> <semantics> <mrow> <msub><mrow><mtext>CO</mtext></mrow> <mn>2</mn></msub> </mrow> <annotation>$left(text{CO}right)_{2}$</annotation></semantics> </math> , 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":"e2500224"},"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":"10.1002/cphc.202500065","url":null,"abstract":"Nitrophenols are used in fabricating explosives and reported to be carcinogenic in nature, dictating a necessity for their efficient and eco-friendly reduction. The majority of such reductions involve multistep protocols that use expensive reagents. Herein, 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 a remarkably high rate constant. These findings are based on a 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":"e2500065"},"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

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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

Piotr G. Szudlarek, Christopher Renskers, Elena Roxana Margine, Wojciech Grochala

引用次数: 0