ChemphyschemPub Date : 2025-03-24DOI: 10.1002/cphc.202400987
Shephrah Olubusola Ogungbesan, Chao Zhou, Mulenga Kalulu, Oluwaseun Hannah Anselm, Adeyemi Lawrence Ogunneye, Rosemary Anwuli Adedokun, David Díaz Díaz, Guodong Fu
{"title":"Synthesis, Characterization and Cytotoxicity of Photochromic Molybdenum Oxide-Doped Tungsten Oxide Polymeric Nanohybrid Films for Biomedical Applications.","authors":"Shephrah Olubusola Ogungbesan, Chao Zhou, Mulenga Kalulu, Oluwaseun Hannah Anselm, Adeyemi Lawrence Ogunneye, Rosemary Anwuli Adedokun, David Díaz Díaz, Guodong Fu","doi":"10.1002/cphc.202400987","DOIUrl":"https://doi.org/10.1002/cphc.202400987","url":null,"abstract":"<p><p>Despite the known nontoxicity, stability and efficiency of WO3 and MoO3 against microbes as a result of their catalytic activities, these oxides are not effective photocatalysts because the O2 absorbed cannot be reduced by the photogenerated electrons in their conduction band, which leads to the rebinding of electrons and holes on the surface. The doping of these two n-type semiconductor metal oxides and incorporation of a biocompatible, biodegradable and bioavailable polymer (such as chitosan) to form a film will, to a large extent, affect the surface area interaction and multipurpose applicability of the film as a therapeutic, controlled delivery and dual sensitive material. The WO3-NP, WO3MoO3 nanocomposites were synthesized via a deep eutectic solvent-assisted hydrothermal-based method, which afforded fine-sized nanoparticles and nanocomposites, which were further incorporated into a chitosan matrix to form nanohybrid films via the solvent casting method. The structural, optical and morphological characterization of the materials was carried out via XRD, FT-IR, UV, XPS, SEM, TEM, EDX and DLS. XRD and FT-IR analyses revealed that WO3MoO3 nanocomposites were successfully formed and incorporated into the chitosan matrix. The nanohybrid film showed antimicrobial activity with a minimum inhibitory concentration of 100 µg/mL. Furthermore, the nanohybrid film showed no significant toxicity.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400987"},"PeriodicalIF":2.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143691008","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}
ChemphyschemPub Date : 2025-03-24DOI: 10.1002/cphc.202401109
Mrinal Kanti Si, Yuta Hori, Yasuteru Shigeta
{"title":"Evaluations of Highly Stable Derivatives of Polycyanated Tricyclic[10]annulene Anions as Efficient Halogen-Free Electrolyte for Lithium- and Sodium-ion Batteries.","authors":"Mrinal Kanti Si, Yuta Hori, Yasuteru Shigeta","doi":"10.1002/cphc.202401109","DOIUrl":"https://doi.org/10.1002/cphc.202401109","url":null,"abstract":"<p><p>Polycyanated tricyclic[10]annulene and the benzene derivatives, namely Polycyanated Rees hydrocarbons, exhibit properties of organic superacids in the gas phase because they generate highly stable anions after deprotonation. Stable anions can prospectively be used as electrolytes in lithium- and sodium-ion batteries (LIBs and NIBs, respectively). This study investigates the stability of polycyanated benzo-fused tricyclic[10]annulene anion and polycyanated tricyclic[10]annulene anion and discusses their potential as halogen-free electrolytes in LIBs and NIBs using density functional theory calculations. The calculated energy for binding of an electron to the polycyanated Rees hydrocarbon anions in the gas phase is larger than that of recently developed, efficient, halogen-free electrolytes. The binding energy of Li+ and Na+ with the polycyanated Rees hydrocarbon anions is smaller than that of the electrolyte B12H122-, as well as the currently used electrolytes, but is comparable to that of the electrolytes B12(CN)122- and CB11(CN)122-. The present calculations suggest that polycyanated Rees hydrocarbon anions can be used as halogen-free electrolytes in LIBs and NIBs. This study paves the way for the synthesis of stable anions derived from organic superacids with potential applications as halogen-free electrolytes in metal-ion batteries.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401109"},"PeriodicalIF":2.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143691289","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}
{"title":"Theoretical Screening of the Synergetic Effect of Dual-Metal Atom Catalysts for Bifunctional ORR/OER.","authors":"Feng Tan, Shuaikun Liu, Lihong Yang, Hao Cui, Chengxiong Wang, Jian Liu, Wenhui Ma, Chun-Gang Min, Wei Li, Yunkun Zhao, Feng Liu","doi":"10.1002/cphc.202401070","DOIUrl":"https://doi.org/10.1002/cphc.202401070","url":null,"abstract":"<p><p>The metal catalysts are widely practiced in zinc-air batteries. However, the sluggish kinetics of oxygen-involved reduction and evolution reactions (ORR/OER) hinder energy efficiency improvement. In order to explore high-efficiency, durable, and cheap bifunctional oxygen catalysts, a series of bimetallic atomic catalysts (BACs) by anchoring M1M2N8 (M1, M2=Mn, Fe, Co, Ni, Cu and Zn) in graphene were constructed through density functional theory calculations. Among the studied catalyst, CoCoN8, CoCuN8, CoNiN8, CoN4, are the most pormising ORR/OER bifunctional catast with the overpotential of 0.22 V/0.29 V, 0.27 V/0.24 V, 0.31 V/0.32 V and 0.44 V/0.32 V. Moreover, CoCuN8, CoCoN8 and CoNiN8 located on the top of both ORR and OER volcano plot, suggesting outstanding ORR and OER bifunctional catalyst activity. In summary, the synergetic effect of two transition metal atoms can adjust local electron structure and the location of d-band-center, and then, tune adsorption capacity.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401070"},"PeriodicalIF":2.3,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143691009","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}
ChemphyschemPub Date : 2025-03-19DOI: 10.1002/cphc.202500038
Binson Babu, Dushyant K Sharma, Salahuddeen Buhari, Divyanshi Soni, Susanta S Roy
{"title":"Electrochemical Studies of SrTiO3/Reduced Graphene Oxide Composite For High-Power Energy Storage and Oxygen Evolution Reaction Applications.","authors":"Binson Babu, Dushyant K Sharma, Salahuddeen Buhari, Divyanshi Soni, Susanta S Roy","doi":"10.1002/cphc.202500038","DOIUrl":"https://doi.org/10.1002/cphc.202500038","url":null,"abstract":"<p><p>Strontium titanium perovskite oxide (SrTiO3, STO) has emerged as a promising material for energy applications, but its insulating nature limits its performance. In this study, we developed a hierarchical structure of STO particles (600-700 nm) anchored onto reduced graphene oxide (rGO) and evaluated their dual functionality in energy storage and water-splitting applications. The STO-rGO composites exhibited enhanced high-power electrochemical performance in aqueous electrolytes, driven by their large electrochemical surface area and non-diffusion-controlled charge storage process. Furthermore, symmetric supercapacitors and asymmetric supercapacitors fabricated with STO-rGO composites demonstrate excellent electrochemical performance, achieving stable cycling stability with 90% and 95% capacity retention after 10,000 cycles, respectively, highlighting the potential of STO-rGO composites as high-power electrodes. Additionally, STO-rGO composites demonstrated superior oxygen evolution reaction (OER) activity, with a low overpotential of 303 mV, high mass activity, and an improved turnover frequency (TOF) compared to pristine STO, with better long-term cycling stability, retaining performance after a 24-hour chronopotentiometry test at a current density of 10 mA cm⁻². This work demonstrates the dual functionality of strontium-based perovskite materials for energy storage and water-splitting applications, with significantly enhanced performance achieved through the incorporation of reduced graphene oxide.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500038"},"PeriodicalIF":2.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143656303","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}
ChemphyschemPub Date : 2025-03-19DOI: 10.1002/cphc.202500098
Peng Yang, Anpeng Hu, Qinghe Yang
{"title":"Preparation of Transition Metal Disulfide Nano-dots via Hydroxyl Radicals-mediated Cutting Metal-Sulfur Bonds.","authors":"Peng Yang, Anpeng Hu, Qinghe Yang","doi":"10.1002/cphc.202500098","DOIUrl":"https://doi.org/10.1002/cphc.202500098","url":null,"abstract":"<p><p>The preparation of low-dimensional transition metal disulfides (MS2, M = Mo, W) via ultrasonication-assisted liquid-phase exfoliation from mineral bulk-MS2 is proven to be advantageous in terms of sulfurizing reagent-free conditions and operational safety. Nevertheless, mechanical energy input is insufficient to effectively cut metal-sulfur bonds to form small-sized MS2 nano-dots. Herein, we develop an innovative strategy based on hydroxyl radicals-mediated cutting metal-sulfur bonds to prepare MS2 nano-dots with lateral dimension of 10 nm and height of 2 nm, through ultrasonication treatment of bulk-MS2 in the presence of a mixture of ammonium citrate/N-Methylpyrrolidone ((NH4)3CA/NMP). A pivotal aspect of this strategy is the in-situ generation of hydroxyl radicals from citrate ions (CA3-), which can effectively cut metal-sulfur bonds of the submicron-sized sheet that was as-exfoliated by NMP. Furthermore, the introduced CA3- adsorbs onto the surfaces of MS2 nano-dots, preventing their re-aggregation in the disperse system. This work provides a facile strategy for the direct preparation of metal disulfide nano-dots from their bulk-minerals.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500098"},"PeriodicalIF":2.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143662610","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}
ChemphyschemPub Date : 2025-03-17DOI: 10.1002/cphc.202401125
Tao Gao, Ting Wang, Yuling Wang, Jiayuan Qi
{"title":"Theoretical Study on the Structure and Spectral Characteristics of Three Boron-doped Fullerene C27B Isomers and Their Newly Synthesized Uranium-embedded Derivatives.","authors":"Tao Gao, Ting Wang, Yuling Wang, Jiayuan Qi","doi":"10.1002/cphc.202401125","DOIUrl":"https://doi.org/10.1002/cphc.202401125","url":null,"abstract":"<p><p>The ground-state electronic/geometrical structures of the three C27B fullerene isomers and the corresponding parental carbon cage Td-#2C28, as well as the respective embedded derivatives U@C27B have been calculated at the density functional theory (DFT) level. The three isomers of C27B were identified by theoretical simulations of X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure spectroscopy (NEXAFS). After boron atom doping, effective changes in electronic structure and simulated X-ray spectra were observed. Analysis of the interaction between U and fullerenes C27B indicates that this is a co-stabilizing effect resulting from the coexistence of ionic and covalent bonds. This study can contribute valuable information for further experimental and theoretical research on the freshly synthesized doped fullerenes and their derivatives through the combination of XPS and NEXAFS.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401125"},"PeriodicalIF":2.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143647475","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}
ChemphyschemPub Date : 2025-03-17DOI: 10.1002/cphc.202580603
Pablo Roseiro, Ashini Shah, Saad Yalouz, Vincent Robert
{"title":"Cover Feature: Interplay between Spinmerism and Spin-Orbit Coupling for a d2 Metal Ion in an Open-Shell Ligand Field (ChemPhysChem 6/2025)","authors":"Pablo Roseiro, Ashini Shah, Saad Yalouz, Vincent Robert","doi":"10.1002/cphc.202580603","DOIUrl":"https://doi.org/10.1002/cphc.202580603","url":null,"abstract":"<p><b>The Cover Feature</b> shows how the interplay between spinmerism and spin–orbit coupling opens the way to a broader singlet/triplet mixing in a system consisting of a spin-crossover ion with a field of radical ligands. Using a model system, this work investigates the competition and synergy between both phenomena. More information can be found in the Research Article by V. Robert and co-workers (DOI: 10.1002/cphc.202400914).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202580603","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639038","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}
ChemphyschemPub Date : 2025-03-17DOI: 10.1002/cphc.202580601
Claudia Gräve, Dr. Jörg Lindner, Stefan Flesch, Dr. Luis I. Domenianni, Prof. Dr. Peter Vöhringer
{"title":"Front Cover: Linear and Two-Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3-(4-Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution (ChemPhysChem 6/2025)","authors":"Claudia Gräve, Dr. Jörg Lindner, Stefan Flesch, Dr. Luis I. Domenianni, Prof. Dr. Peter Vöhringer","doi":"10.1002/cphc.202580601","DOIUrl":"https://doi.org/10.1002/cphc.202580601","url":null,"abstract":"<p><b>The Front Cover</b> shows two different isotopologues of a multifunctional vibrational probe molecule featuring both an azide and a cyanoethynyl chemical moiety. In their Research Article (DOI: 10.1002/cphc.202400818), P. Vöhringer and co-workers explain how they used two-dimensional infrared spectroscopy with femtosecond laser pulses in combination with isotope labeling techniques to expose accidental Fermi-resonance couplings and the complex pathways for intramolecular vibrational energy flow.\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202580601","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639037","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}
ChemphyschemPub Date : 2025-03-17DOI: 10.1002/cphc.202580602
Mohamed Chellegui, Abel Idrice Adjieufack, Mahmoud Trabelsi, Vincent Liégeois, Benoît Champagne
{"title":"Cover Feature: Unveiling the Reaction Mechanism of Diels-Alder Cycloadditions between 2,5-Dimethylfuran and Ethylene Derivatives Using Topological Tools (ChemPhysChem 6/2025)","authors":"Mohamed Chellegui, Abel Idrice Adjieufack, Mahmoud Trabelsi, Vincent Liégeois, Benoît Champagne","doi":"10.1002/cphc.202580602","DOIUrl":"https://doi.org/10.1002/cphc.202580602","url":null,"abstract":"<p><b>The Cover Feature</b> shows how density functional theory was employed to unravel the bond-breaking and -forming steps along the reaction coordinate of the Diels–Alder reactions between 2,5-DMF and ethylene derivatives activated by electron-withdrawing substituents, thus demonstrating how the evolution of the distribution of electron density into basins unveils the reaction mechanism. More information can be found in the Research Article by B. Champagne and co-workers (DOI: 10.1002/cphc.202400896).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202580602","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639106","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}
ChemphyschemPub Date : 2025-03-16DOI: 10.1002/cphc.202401004
Meryem Fistikçi Eşsiz, Ferruh Lafzi, Selçuk Eşsiz
{"title":"Revisiting Reaction Mechanism of Regioselective Disulfide-catalyzed Photocatalytic Aerobic Oxidative Cleavage of 1-Arylbutadienes: A Computational Study.","authors":"Meryem Fistikçi Eşsiz, Ferruh Lafzi, Selçuk Eşsiz","doi":"10.1002/cphc.202401004","DOIUrl":"https://doi.org/10.1002/cphc.202401004","url":null,"abstract":"<p><p>A computational study of the regioselective aerobic oxidative cleavage of 1-arylbutadienes was carried out employing density functional theory (DFT) and high-level coupled-cluster methods, such as coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. Our results demonstrate that the reaction proceeds either via the intramolecular reduction or dimerization of peroxyl radical. These findings are in contrast to a previously proposed mechanism that progresses via formation of the dioxetane ring. Our computations further indicate that the homolysis of S-S bond of diaryl disulfide derivatives cannot be achieved by irradiation with direct visible light under the reaction conditions due to the high bond dissociation energy.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401004"},"PeriodicalIF":2.3,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143647472","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}