Chemphyschem最新文献_第4页

Binary Solvent-Induced Microheterogeneous Structural Stability and Ion Pairing Thermodynamics of Fluorinated Li-Ion Battery Electrolyte. 二元溶剂诱导氟化锂离子电池电解液微非均相结构稳定性及离子对热力学。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202401137

Ritesh G Nayak, Bhabani S Mallik

{"title":"Binary Solvent-Induced Microheterogeneous Structural Stability and Ion Pairing Thermodynamics of Fluorinated Li-Ion Battery Electrolyte.","authors":"Ritesh G Nayak, Bhabani S Mallik","doi":"10.1002/cphc.202401137","DOIUrl":"https://doi.org/10.1002/cphc.202401137","url":null,"abstract":"Classical molecular dynamics simulations are performed to examine the structure and transport properties of fluorinated electrolytes containing trifluoropropylene carbonate (TFPC) and ethyl methyl carbonate (EMC) solvent of 1 M LiPF6 solution at different temperatures. Structural analysis employing radial distribution function (RDF), coordination number (CN), and spatial distribution function (SDF) calculation is carried out. This work presents both qualitative and quantitative information on different interactions from the structural analysis. Ion-cluster analysis reveals the presence of different microstructures in the solution. The stability of microstructures is studied using the potential of mean force (PMF) calculation. The solvent-separated ion pairs (SSIPs) are more stable than contact ion pairs (CIPs). We quantified the heterogeneity in dynamics by calculating non-Gaussian parameters. Ionic conductivities are calculated using the current autocorrelation function and compared with experiments for all temperatures. The calculated ion cages' lifetime and relaxation time determine which ion-ion/solvent interactions are the most and least lived at different temperatures. The most robust interaction for Li+-EMC is found. The correlation between conductivity and lifetime is found at all studied temperatures. The outcome revealed by the current work will help us understand the underlying mechanism of ionic transport and the atomistic details of solvation structure.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401137"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145112010","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

Screening of Transition Metal (Sc to Zn) Decorated Mo₃C₂ MXenes as a Catalyst Under Ambient Conditions for N₂ to NH₃ Electrocatalysis Using First Principles Method. 用第一性原理法筛选过渡金属（Sc to Zn）修饰mo3c2mxenes作为环境条件下N2 - NH3电催化催化剂

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500330

Nandhini Panjulingam, Senthilkumar Lakshmipathi

{"title":"Screening of Transition Metal (Sc to Zn) Decorated Mo3C2 MXenes as a Catalyst Under Ambient Conditions for N2 to NH3 Electrocatalysis Using First Principles Method.","authors":"Nandhini Panjulingam, Senthilkumar Lakshmipathi","doi":"10.1002/cphc.202500330","DOIUrl":"https://doi.org/10.1002/cphc.202500330","url":null,"abstract":"In this study, 3d transition metal (TM) atom-decorated MXenes (TM@Mo3C2 where TM = ScZn) are used as potential catalysts for the nitrogen reduction reaction (NRR) using density functional theory-based screening. The favorable work function, strong N2 activation, effective hydrogen evolution reaction (HER) suppression, and high current density collectively establish V@Mo3C2 as a highly promising NRR catalyst, warranting in-depth exploration. Ab initio molecular dynamics simulations confirm the thermal stability of V@Mo3C2 at 300 K. The side-on N2 adsorption on V@Mo3C2 favors enzymatic and consecutive reaction pathways. Notably, the reaction free-energy changes in the consecutive pathway are exothermic, contributing to an exceptionally low potential-determining step. Furthermore, V@Mo3C2 demonstrates a Faradaic efficiency <math> <semantics><mrow><mo>(</mo> <mi>F</mi> <msub><mi>E</mi> <mrow><mtext>NRR</mtext></mrow> </msub> <mo>)</mo></mrow> <annotation>$F E_{text{NRR}} left.right)$</annotation></semantics> </math> value of 99.9%. Overall, V@Mo3C2 exhibits remarkable selectivity for the NRR compared to the HER, exhibiting a low current density, which inhibits the HER and high Faradaic efficiency. These findings demonstrate the potential of alternate TM-based MXenes surfaces, such as V@Mo3C2, for efficient ammonia synthesis.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500330"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145112025","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

A Polyacrylamide-Based Zinc Sulfate Hydrogel Electrolyte Enhanced by Triethyl Phosphate toward Stable Zinc Ion Battery Anode. 磷酸三乙酯增强聚丙烯酰胺基硫酸锌水凝胶电解质制备稳定锌离子电池负极。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500005

Shaofang Shi, Mingyang Chen, Xuanying Huo, Juan Wang, Qin Zhong

{"title":"A Polyacrylamide-Based Zinc Sulfate Hydrogel Electrolyte Enhanced by Triethyl Phosphate toward Stable Zinc Ion Battery Anode.","authors":"Shaofang Shi, Mingyang Chen, Xuanying Huo, Juan Wang, Qin Zhong","doi":"10.1002/cphc.202500005","DOIUrl":"https://doi.org/10.1002/cphc.202500005","url":null,"abstract":"The problems associated with dendrite growth, hydrogen evolution reaction, and corrosion reaction on the zinc anode surface have hindered the commercial application of zinc-ion batteries (ZIBs). Herein, a crosslinked hydrogel electrolyte (zinc sulfate/polyacrylamide/triethyl phosphate hydrogel, denoted as ZS/TEP/H2O GEL) is designed to stabilize the Zn anode interface and electrolyte, smooth Zn deposition and improve battery cycle life. The ZS/TEP/H2O GEL electrolyte limits water molecule activity through a 3D network, thereby suppressing water-related side reactions and enhancing the stability of the anode. In addition, the TEP additive in ZS/TEP/H2O GEL induces the Zn2+ to deposit preferentially along the (002) crystal plane and enables homogeneous zinc deposition. Ultimately, the Zn//Zn battery assembled with ZS/TEP/H2O GEL can achieve an extremely long-cycle life exceeding 4000 h at 0.2 Ma cm-2. Besides, the Zn//Cu half battery can be plated/stripped stably for more than 1000 cycles at a current density of 1 mA cm-2. The Zn//NVO full battery with ZS/TEP/H2O GEL electrolyte is able to maintain a relatively stable trend at a later stage. This work offers a reference for the exploration of commercialized hydrogel electrolytes with stable zinc anodes to realize long-life ZIBs.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500005"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111826","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

Proton-Coupled Electron Transfer Deoxygenation of Pyridine N-Oxide: A Mechanistic Study. 质子耦合电子转移脱氧吡啶n-氧化物的机理研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500292

Céline Naddour, Gabriel Durin, Sylvie Chardon-Noblat, Cyrille Costentin

{"title":"Proton-Coupled Electron Transfer Deoxygenation of Pyridine N-Oxide: A Mechanistic Study.","authors":"Céline Naddour, Gabriel Durin, Sylvie Chardon-Noblat, Cyrille Costentin","doi":"10.1002/cphc.202500292","DOIUrl":"https://doi.org/10.1002/cphc.202500292","url":null,"abstract":"Electrochemical reductive deoxygenation of pyridine N-oxide is investigated with particular focus on the role of proton-coupled electron transfers. A detailed analysis of cyclic voltammograms reveals that the initial electron transfer is followed by protonation of the pyridine N-oxide anion radical. Kinetic analysis reveals an unusual fifth-order dependence on the concentration of the proton donor (either water or ethanol), suggesting the involvement of a proton donor cluster in the protonation step. The resulting neutral radical represents a key bottleneck in the reaction pathway, as it can proceed via either a parent-child coupling reaction or NO bond cleavage, the latter leading to the formation of pyridine. This competition between reaction pathways allows extraction of both the rate constant for the protonation of the N-oxide radical anion and kinetic information related to the reductive NO bond cleavage. The reductive cleavage of the protonated N-oxide radical may proceed via two possible mechanisms: 1) homolytic bond cleavage followed by reduction of the hydroxyl radical, or 2) a concerted dissociative electron transfer. The observed hydrogen-bonding effects, combined with the higher driving force for the concerted pathway, support the latter mechanism, where stabilization of the departing hydroxide ion facilitates the electron transfer.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500292"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111942","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

Improvement of Thermoelectric Transport Properties in Nanostructured CoSb₃ through Heterovalent Bi Substitution. 利用杂价铋取代改善纳米结构CoSb3的热电输运性质。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500395

Annie Victoria Rose Rajkumar, Sidharth Duraisamy, Sivakumar Murugesan, Jasin Kasthuri, Bhuvanesh Srinivasan, Jayavel Ramasamy, Arivanandhan Mukannan

{"title":"Improvement of Thermoelectric Transport Properties in Nanostructured CoSb3 through Heterovalent Bi Substitution.","authors":"Annie Victoria Rose Rajkumar, Sidharth Duraisamy, Sivakumar Murugesan, Jasin Kasthuri, Bhuvanesh Srinivasan, Jayavel Ramasamy, Arivanandhan Mukannan","doi":"10.1002/cphc.202500395","DOIUrl":"https://doi.org/10.1002/cphc.202500395","url":null,"abstract":"The effect of heterovalent bismuth (Bi) substitution at the cobalt (Co) site in CoSb3 on its thermoelectric properties is systematically investigated. Samples of Co1-XBiXSb3 (0 ≤ x ≤ 0.08) are synthesized using the hydrothermal method. The structural, morphological, and electrical properties of the samples are analyzed using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and Hall effect measurements. The substitution of Bi in CoSb3 leads to an increase in carrier concentration, which results in an enhanced power factor. Notably, the Co0.94Bi0.06Sb3 sample achieves a power factor of 0.35 × 10-4 W m-1 K- 2 at 550 K. Furthermore, the Co0.92Bi0.08Sb3 sample demonstrates a low lattice thermal conductivity of 0.76 W m-1 K-1 at 700 K, attributed to increased phonon scattering. A figure of merit (zT) of 0.15 at 650 K is observed for Co0.96Bi0.04Sb3, highlighting the potential of Bi substitution in enhancing the thermoelectric properties of CoSb3.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500395"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111978","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

Tailoring of Rheological Properties through Hydrophobic Interactions in Silica-Based Liquid Crystal Gels. 通过硅基液晶凝胶疏水相互作用的流变特性裁剪。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500123

S Sumana, Pratyasha Chakrabortty, Subash Cherumannil Karumuthil, S Krishna Prasad, Bhagavatula L V Prasad

{"title":"Tailoring of Rheological Properties through Hydrophobic Interactions in Silica-Based Liquid Crystal Gels.","authors":"S Sumana, Pratyasha Chakrabortty, Subash Cherumannil Karumuthil, S Krishna Prasad, Bhagavatula L V Prasad","doi":"10.1002/cphc.202500123","DOIUrl":"https://doi.org/10.1002/cphc.202500123","url":null,"abstract":"Modification of the intrinsic hydrophilic character of the pristine silica nanoparticles (SiNP) decorated with silanol moieties into a hydrophobic state has been of substantial interest, owing to the amenability to gelation of desirable liquids. Many reports exist on composites of SiNP with liquid crystals (LCs), an epitome of anisotropic soft matter. The fumed SiNP, unlike its precipitated counterpart, has been the preferred variety. A family of colloidal gel systems is reported, consisting of precipitated SiNP in a nematic LC, formed by substituting some native silanols with methyl, butyl, or dodecane chains. Detailed steady state and oscillatory rheological measurements are performed, along with analyses using the soft glass and other viscoelastic models. The study demonstrates that the sophisticated modified fractional models, Kelvin-Voight and Maxwell, proposed for generalized viscoelastic behavior of soft materials, are quite successful in describing these nematic gels as well. The observed nontrivial relationship between the ligand length and the strength of the gel network is elucidated on the basis of a judicious combination of the van der Waals, hydrogen bonding, and hydrophobic interactions, leading to a detailed understanding of the viscoelastic behavior of the composites and the influence of SiNP surface chemistry.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500123"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145112064","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: Surface-Enhanced Raman Scattering Properties of Densely-Packed Thin-Films Fabricated using Mixed Gold Nanoparticles with Different Diameters (ChemPhysChem 17/2025) 封面：用不同直径的混合金纳米颗粒制备致密薄膜的表面增强拉曼散射特性（chemphysichem 17/2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-19 DOI: 10.1002/cphc.70095

Natsuki Koyama, Hironobu Tahara, Takeo Oku, Tsuyoshi Akiyama

引用次数: 0

Cover Feature: Efficient Charge Transport and Electronic Conduction in Organic Liquid Crystalline Semiconductor-Reduced Graphene Oxide Hybrid Assembly with Controlled Microscale Morphologies (ChemPhysChem 17/2025) 封面专题：控制微尺度形态的有机液晶半导体-还原氧化石墨烯混合组件的高效电荷传输和电子传导（chemphyscheme 17/2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-19 DOI: 10.1002/cphc.70096

Asmita Shah, Rayshan Visvanathan, Alexandra E. Duncan, Benoît Duponchel, Swadesh Kumar Gupta, Anil Kumar Thakur, Noel A. Clark, Frédéric Dubois, Dharmendra Pratap Singh

引用次数: 0

Tuning Li Leaching from Solid Electrolytes LATP in All-Solid-State Lithium-Ion Batteries by Ternary Component for Green and Efficient Recovery. 三元组元调控全固态锂离子电池中固体电解质LATP的锂浸出，实现绿色高效回收。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-18 DOI: 10.1002/cphc.202500302

Yu Chen, Zhenghui Liu, Zheng Li, Yanlong Wang, Qi Liu, Minghui Feng

引用次数: 0

On the Properties of Si^δ+H^δ-···Y^δ- (YO, S) Interactions Involving Hydridic Hydrogen. 氢合氢作用下Siδ+ Hδ-···Yδ- （Y <s:1> O， S）相互作用的性质

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-17 DOI: 10.1002/cphc.202500404

Bijan K Paul

{"title":"On the Properties of Siδ+Hδ-···Yδ- (YO, S) Interactions Involving Hydridic Hydrogen.","authors":"Bijan K Paul","doi":"10.1002/cphc.202500404","DOIUrl":"https://doi.org/10.1002/cphc.202500404","url":null,"abstract":"Siδ+Hδ-···Yδ- (YO, S) interactions involving hydridic hydrogen are analyzed in the complexes SiF3H:Oxirane and SiF3H:DME and SiF3H:Thiirane and SiF3H:DMS by applying quantum chemistry calculations as well as Bader's Quantum Theory of Atoms In Molecules (QTAIM). The weak Siδ+Hδ-···Yδ- (YO, S) contacts are characterized as weak van der Waals interactions instead of true bonding interactions, as is consistent with the small bond order and electron delocalization indices. The QTAIM results predict a dominant closed shell (ionic) interaction. The energy decomposition analyses reveal that in general the complexes are sterically stabilized, whereas a dominant destabilizing contribution comes from the Pauli repulsion term. The stabilizing/destabilizing contributions of other energy components (electrostatic and exchange correlation effects) are found to depend on the level of computation used. The present study also focuses on revealing the effects of the incorporation of dispersion correction and long-range correction terms for Coulombic interactions into the quantum chemistry results by suitably selecting the density functionals used for calculations, and the results are compared with those predicted by second-order Møller-Plesset (MP2) perturbation theory.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500404"},"PeriodicalIF":2.2,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145079739","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