Chemphyschem最新文献_第10页

Corrigendum: Reverse Dual-Ion Battery Enabled by Reversing the Cation/Anion Storage Mechanism in an Aqueous ZnCl2 Water-in-Salt Electrolyte 更正：反向双离子电池通过逆转阳离子/阴离子存储机制在含水的ZnCl2盐中水电解质中实现。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-23 DOI: 10.1002/cphc.202500449

{"title":"Corrigendum: Reverse Dual-Ion Battery Enabled by Reversing the Cation/Anion Storage Mechanism in an Aqueous ZnCl2 Water-in-Salt Electrolyte","authors":"","doi":"10.1002/cphc.202500449","DOIUrl":"10.1002/cphc.202500449","url":null,"abstract":"Asis Sethi,[a,b] Anil Kumar U.,[a,b] and Vishal M. Dhavale*[a,b][a]Mr Asis Sethi, Mr Anil Kumar U., and Dr Vishal M. DhavaleCSIR-Central Electrochemical Research Institute, CSIR Madras Complex, Taramani, 600 113 Chennai, TamilNadu, IndiaE-mail: [email protected][b]Mr Asis Sethi, Mr Anil Kumar U., and Dr Vishal M. DhavaleAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad- 201002, IndiaAccording to the new guidelines of Academy of Scientific and Innovative Research (AcSIR), the address for the second affiliation in the original manuscript (DOI: https://doi.org/10.1002/cphc.202300098, Date of Publication: 23 May 2023), “Academy of Scientific and Innovative Research (AcSIR), 201002 Ghaziabad, Uttar Pradesh, India” should have been “Academy of Scientific and Innovative Research (AcSIR), Ghaziabad- 201002, India”. We regret the mistake.Incorrect affiliation as published:[b] A. Sethi, A. Kumar U., Dr. V. M. DhavaleAcademy of Scientific and Innovative Research (AcSIR), 201 002 Ghaziabad, Uttar Pradesh, IndiaCorrect affiliation should be:[b] A. Sethi, A. Kumar U., Dr. V. M. DhavaleAcademy of Scientific and Innovative Research (AcSIR), Ghaziabad- 201002, IndiaAll the authors have approved the correction of the affiliation, and the correction doesn't affect the scientific content, results, or conclusions of the original work published. The authors apologize for any inconvenience caused.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500449","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Kinetic and Thermodynamic Study of Proton Transfer Reactions of 1-Hydroxy-2,2-Dinitroethane: Establishing a Predictive Relationship between Tautomeric and Acidity Constants in Water 1-羟基-2,2-二硝基乙烷质子转移反应的动力学和热力学研究：水中互变异构常数与酸度常数的预测关系

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-23 DOI: 10.1002/cphc.202500219

Rania Khaldi, Amel Hedhli, Taoufik Boubaker

{"title":"Kinetic and Thermodynamic Study of Proton Transfer Reactions of 1-Hydroxy-2,2-Dinitroethane: Establishing a Predictive Relationship between Tautomeric and Acidity Constants in Water","authors":"Rania Khaldi, Amel Hedhli, Taoufik Boubaker","doi":"10.1002/cphc.202500219","DOIUrl":"10.1002/cphc.202500219","url":null,"abstract":"The proton transfer reactions of the nitronate anion derived from 1-hydroxy-2,2-dinitroethane 1 with HCl and carboxylic acid buffers in aqueous solution at 25 °C are investigated through a comprehensive kinetic and thermodynamic analysis. The reaction mechanism is elucidated, allowing the determination of acidity constants for both O-protonation (<math></math> = 1.67) and C-protonation (<math></math> = 3.78), which are among the weakest reported for nitroalkanes in water to date. The intrinsic rate constant (log ko = 1.60), determined using the Marcus approach, is markedly lower than typical values reported for nitrile protonation, reflecting the exceptional resonance stabilization of the conjugate base by the strongly electron-withdrawing NO2 groups. Most importantly, by combining reported data from the literature with the results obtained in this study, a fundamental and predictive relationship between the tautomeric equilibrium constants (pKN = <math></math>-<math></math>) and the acidity constants (<math></math>) of nitroalkanes in water has been established. This unprecedented linear correlation allows to estimate the acidity constants of the nitronic acids of four nitroalkanes in water, which were previously experimentally inaccessible. To the best of knowledge, this work is among the first to exploit such an approach, representing a significant advancement in understanding the structure–reactivity relationships governing the protonation of carbon and oxygen sites in nitroalkanes.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 17","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500219","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144688993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Exploring Pillar[6]quinone as Cathode Material for Aqueous Zinc-Ion Batteries 柱状[6]醌作为锌离子电池正极材料的研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-23 DOI: 10.1002/cphc.202500422

Serkan Yeşilot, Nazmiye Kılıç, Selin Sariyer, Yasemin Solmaz, Merve Güner, Rezan Demir-Cakan

引用次数: 0

Tuning the Fe-Oxide Nanoparticle Properties by Playing with Salt Precursors and Camellia sinensis Extract Concentrations 通过调节盐前体和茶花提取物浓度来调节铁氧化物纳米颗粒的性质。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-23 DOI: 10.1002/cphc.202500226

Renzo Rueda-Vellasmin, Juan A. Ramos-Guivar, Jeferson Marques Santos, Noemi-Raquel Checca-Huaman, Edson C. Passamani

{"title":"Tuning the Fe-Oxide Nanoparticle Properties by Playing with Salt Precursors and Camellia sinensis Extract Concentrations","authors":"Renzo Rueda-Vellasmin, Juan A. Ramos-Guivar, Jeferson Marques Santos, Noemi-Raquel Checca-Huaman, Edson C. Passamani","doi":"10.1002/cphc.202500226","DOIUrl":"10.1002/cphc.202500226","url":null,"abstract":"By varying salt precursors and precipitating agents, polyphenol-functionalized γ-Fe2O3 nanoparticles (NPs) were systematically biosynthesized with controlled particle sizes and varying polyphenol layer thicknesses via two distinct approaches. In the in situ process (ISP), green tea (GT) extract influenced the formation of particles with different sizes during the synthesis, while in the after synthesis process (ASP), it enabled the functionalization of preformed γ-Fe2O3 NPs. The use of GT extract significantly reduced the amount of precipitating agent (NH4OH or NaOH) commonly used in the coprecipitation method. However, even in a polyphenol-rich environment, the Fe3O4 phase is detected only a few hours after the ISP. Results from various characterization techniques revealed that altering the GT extract content—expressed as percent weight-to-volume (x = %w/v)—affects the nanocrystallite size, magnetic behavior, and hyperfine properties, particularly in samples biosynthesized via ISP. Functionalization with GT extract enhanced the effective magnetic anisotropy of the γ-Fe2O3 NPs compared to bare γ-Fe2O3 NPs; however, this anisotropy decreased progressively as the x-value increases. This trend suggests that the thicker organic layer reduced interparticle dipolar interactions by improving the dispersion of the magnetic NPs.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500226","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Adjustment of the Proton-Accepting Ability of Π-Bonds and Lone Pairs Π-Bonds和孤对质子接受能力的调整。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-22 DOI: 10.1002/cphc.202500448

Akhtam Amonov, Steve Scheiner

引用次数: 0

Surface-Enhanced Raman Scattering Properties of Densely-Packed Thin-Films Fabricated using Mixed Gold Nanoparticles with Different Diameters 不同直径混合金纳米颗粒制备致密薄膜的表面增强拉曼散射特性。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-21 DOI: 10.1002/cphc.202500250

Natsuki Koyama, Hironobu Tahara, Takeo Oku, Tsuyoshi Akiyama

引用次数: 0

Enhanced CO2 Adsorption and Conversion Induced by Surface Oxygen Vacancy on Low-Index (010) Surface of Anatase TiO2 低指数（010）锐钛矿TiO2表面氧空位诱导CO2吸附和转化

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-21 DOI: 10.1002/cphc.202500245

Meng Yu, Renjie Li, Junjie Li, Xiaolong Yang, Yanhua Peng

{"title":"Enhanced CO2 Adsorption and Conversion Induced by Surface Oxygen Vacancy on Low-Index (010) Surface of Anatase TiO2","authors":"Meng Yu, Renjie Li, Junjie Li, Xiaolong Yang, Yanhua Peng","doi":"10.1002/cphc.202500245","DOIUrl":"10.1002/cphc.202500245","url":null,"abstract":"Understanding the CO2 adsorption and conversion on low-index (010) surface exposed in anatase TiO2 is vital to improve the catalytic efficiency. Herein, different stable adsorption configurations on (010) surfaces of anatase TiO2 are studied through density functional theory calculations. It is an interesting finding on perfect surface that the adsorption energies are weak although carbonate-like complex relates to a strong interaction between CO2 and surfaces. Such a scenario is also established on defective (010) surfaces. Moreover, oxygen vacancy plays a greatly important role in the CO2 adsorption and activation on anatase (010) surfaces. The introduction of oxygen vacancy not only promotes CO2 to stably adsorb on defective surfaces with higher adsorption energies as compared to perfect ones, but also dissociates one CO bond of CO2 for filling the vacancy and forms a CO molecule. Just as interesting is that the oxygen vacancy can also be filled by the C atom instead of the O atom when CO2 horizontally adsorbs at the defect site. This work offers theoretical guidance to devise excellent materials for CO2 conversion.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144682049","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

Mechanochemical Diels–Alder Reactions: Conceptual Density Functional Theory and Information-Theoretic Analyses 机械化学Diels-Alder反应：概念密度泛函理论和信息论分析。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-19 DOI: 10.1002/cphc.202500019

Shanti Gopal Patra, Arpita Poddar, Ruchi Jha, Sumit Satish Kadam, Chhanda Paul, Pratim Kumar Chattaraj

{"title":"Mechanochemical Diels–Alder Reactions: Conceptual Density Functional Theory and Information-Theoretic Analyses","authors":"Shanti Gopal Patra, Arpita Poddar, Ruchi Jha, Sumit Satish Kadam, Chhanda Paul, Pratim Kumar Chattaraj","doi":"10.1002/cphc.202500019","DOIUrl":"10.1002/cphc.202500019","url":null,"abstract":"Mechanochemistry is considered an important field in chemistry that provides a green synthesis of organic compounds. Seven retro Diels-Alder reactions under mechanochemical conditions are considered in this work. These are the reactions of anthracene, 9-methyl anthracene, 9,10-dimethyl anthracene, 9,10-difluoro anthracene, 9,10-dichloro anthracene, and 9,10-dibromo anthracene with benzoquinone, and the reaction of diphenylfulvene with maleimide. The well-known ‘Constrained Geometries Simulate External Force (CoGEF)’ has been utilized to calculate the parameters of the Morse potential and the maximum force required to rupture the bond. Conceptual Density Functional Theory (CDFT) is a framework that uses the principles of DFT to interpret chemical concepts like electronegativity, hardness, etc., in terms of electron density. The global and local CDFT-based calculations are performed near the curvature in the plot of energy versus force. The sign of the force-dependent response of the ionization energy (I), electron affinity (A), electronegativity (χ), hardness (η), and electrophilicity (ω) are found to be negative. Further, the local descriptors based on the Fukui function and philicity are also determined. In addition, the force-dependent first-order response of information-theoretic (IT) descriptors, topological parameters, and various energy terms obtained from energy decomposition analysis are also calculated.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144667291","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

FeNi Dual-Metal Dimer Embedded in Nitrogen-Doped Graphene for Enhanced Oxygen Reduction Catalysis: A Density Functional Theory Study 氮掺杂石墨烯中嵌入FeNi双金属二聚体增强氧还原催化：密度泛函理论研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-19 DOI: 10.1002/cphc.202500299

Wei Luo, Chuanji Zhou, Shuang Hao, Cheng Li, Minghui Yao

{"title":"FeNi Dual-Metal Dimer Embedded in Nitrogen-Doped Graphene for Enhanced Oxygen Reduction Catalysis: A Density Functional Theory Study","authors":"Wei Luo, Chuanji Zhou, Shuang Hao, Cheng Li, Minghui Yao","doi":"10.1002/cphc.202500299","DOIUrl":"10.1002/cphc.202500299","url":null,"abstract":"Developing highly effective single-atom catalysts for oxygen reduction reaction (ORR) is critical to improve fuel cell efficiency. Hence, this study systematically investigates ORR performance of single-metal (FeN4-G, NiN4-G) and dual-metal (FeNiN3-G) catalysts embedded in nitrogen-doped graphene through density functional theory (DFT) calculations. Through analysis of ORR intermediates adsorption on M-N-C surfaces, the Gibbs free energy changes, density of states, and electron transfer profiles of catalytic systems are investigated. DFT calculations reveal that while the over-binding of FeN4-G and intermediates impedes desorption kinetics and weak interactions of NiN4-G favor the less efficient 2e− pathway, FeNiN3-G addresses these limitations through synergistic Fe-Ni electronic coupling. By optimizing d-band alignment and charge redistribution, FeNiN3-G lowers the rate-determining step energy barrier and reduces overpotential. Moreover, the dual-metal configuration promotes selective 4e− ORR via efficient OO bond cleavage. This work provides mechanistic insights for designing high-efficiency M-N-C electrocatalysts for energy conversion technologies.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144667289","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: Vibrational Partition Functions from Bond Order and Populations Relationships (ChemPhysChem 14/2025) 封面：来自键序和居群关系的振动配分函数（chemphyscheme 14/2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-07-19 DOI: 10.1002/cphc.70043

Barbaro Zulueta, John A. Keith

引用次数: 0