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Sulfur-Containing Salen-Type Chromium Complexes for Selective Carbonylation of Epoxides: A Pathway to Polyesters and Cyclic Lactones.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-25 DOI: 10.1002/chem.202500571
Shuai Li, Shuyan Liu, Rui Yan, Rui Xie, Qingquan Xue, Bo Li, Guang-Peng Wu
{"title":"Sulfur-Containing Salen-Type Chromium Complexes for Selective Carbonylation of Epoxides: A Pathway to Polyesters and Cyclic Lactones.","authors":"Shuai Li, Shuyan Liu, Rui Yan, Rui Xie, Qingquan Xue, Bo Li, Guang-Peng Wu","doi":"10.1002/chem.202500571","DOIUrl":"https://doi.org/10.1002/chem.202500571","url":null,"abstract":"<p><p>Carbonylation, a pivotal process in efficient C1 conversion, facilitates the direct incorporation of carbon monoxide into high-value-added chemicals. This study investigates the carbonylation of epoxides using salen-type complexes with varying metal centers and tetradentate dianionic ligands, in conjunction with Co<sub>2</sub>(CO)<sub>8</sub>, to optimize selectivity and yield in the production of polyesters and cyclic lactones. The [ONSO]-type Cr(III) complexes exhibited a pronounced preference for polyester formation, achieving a selectivity of 73 %. This preference is attributed to the electron-donating sulfur donors, which stabilize the growing polymer chain. In contrast, [ONNO]-type complexes with Cr(III) and Al(III) predominantly yielded cyclic lactones (99 % β-butyrolactone selectivity), owing to their enhanced electrophilicity that favors the backbiting process. Detailed analyses of ethylene oxide carbonylation underscored the crucial role of catalyst structure in determining reaction pathways and product distribution. Notably, [ONNO]-type complexes with Cr(III) and Al(III) exhibited over 99 % propiolactone selectivity during the carbonylation of ethylene oxide, highlighting the significance of catalyst design in optimizing chemical reactions. These results provide valuable insights into the role of ligand design in controlling the selectivity and efficiency of epoxide carbonylation, paving the way for the development of more effective catalytic systems.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500571"},"PeriodicalIF":3.9,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Excited state dual proton transfer on a β-carboline fluorophore and its variable response to water and D2O.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-25 DOI: 10.1002/chem.202500517
Adarash Kumar Shukla, Savita Choudhary, Ajit G Wadkar, Suraj Paulkar, Jayabalan Nirmal, Anupam Bhattacharya
{"title":"Excited state dual proton transfer on a β-carboline fluorophore and its variable response to water and D2O.","authors":"Adarash Kumar Shukla, Savita Choudhary, Ajit G Wadkar, Suraj Paulkar, Jayabalan Nirmal, Anupam Bhattacharya","doi":"10.1002/chem.202500517","DOIUrl":"https://doi.org/10.1002/chem.202500517","url":null,"abstract":"<p><p>The excited state proton transfer (ESPT), a fundamental reaction in chemical and biological systems, is known for its diverse applications. Recent developments in these reactions have examined excited-state multiple proton transfer (ESMPT) involving two or more protons via inter-/intra-molecular mode. This work reports the proton transfer ability of a β-carboline probe, TrySPy, bearing dual intramolecular hydrogen bonds. The molecule was designed as a hybrid of known fluorophores, TryPy and TrySy, and can be synthesized in one step. Preliminary studies revealed a rigid structure of the compound with increased hydrogen bonding and high relative photoluminescence quantum yield (PLQY ~ 99). The probe works effectively in the cellular environment and can differentiate between water and D2O by slowing down the proton transfer (PT) process. In water, the fast (PT) does not allow emission from the enol form (N-N*), and the emission is observed at 520 nm due to its N-ZPT* form. However, in D2O, replacing the OH group with OD promotes aggregation of the enol form, with emission at ~450 nm. The mechanistic model proposed for this work relies on the non-cascaded ESIDPT mechanism. This study expands the scope of the ESIDPT systems in the domain of biologically important fused heterocyclic systems.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500517"},"PeriodicalIF":3.9,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
The Chemistry of Anticancer Mononuclear and N-Bridged Dinuclear 8-Aminoquinoline Half-sandwich Metal Complexes.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-25 DOI: 10.1002/chem.202404366
Tasha R Steel, Julia Stjärnhage, Mie Riisom, Hugh O Bloomfield, Caitlin D Herbert, Stephen M F Jamieson, Jonathan W Astin, Tilo Söhnel, Christian G Hartinger
{"title":"The Chemistry of Anticancer Mononuclear and N-Bridged Dinuclear 8-Aminoquinoline Half-sandwich Metal Complexes.","authors":"Tasha R Steel, Julia Stjärnhage, Mie Riisom, Hugh O Bloomfield, Caitlin D Herbert, Stephen M F Jamieson, Jonathan W Astin, Tilo Söhnel, Christian G Hartinger","doi":"10.1002/chem.202404366","DOIUrl":"https://doi.org/10.1002/chem.202404366","url":null,"abstract":"<p><p>Piano-stool complexes of ruthenium and other platinum group metals have shown promising preclinical results as anticancer agents, often with alternative modes of action to traditional platinum-based compounds. Quinoline is considered a privileged structure in medicinal chemistry and many complexes with potent anticancer activity have been reported. To assess the effect of incorporating bidentate 8-aminoquinoline-η<sup>2</sup>N-1,N-8 (AQH) ligands in half-sandwich piano-stool metal complexes of the general formula [M(L)(AQH)Cl]<sup>+</sup>, the respective Ru, Os (L=η<sup>6</sup>-p-cymene), Rh and Ir (L=η<sup>5</sup>-pentamethylcyclopentadienyl) complexes were prepared. Deprotonation of AQH during the reaction gave dinuclear [M(L)(AQ)]<sub>2</sub> <sup>2+</sup> complexes with the deprotonated μ-κ<sup>1</sup>N-8-aminoquinolinato-η<sup>2</sup>N-1,N-8 (AQ) ligands acting as bridges between the metal centers. Conversion of the mononuclear Ru, Rh and Ir compounds to the dimetallic analogues was facilitated under basic conditions and improved for the Ru derivative by the addition of AgNO<sub>3</sub> to abstract the chlorido ligand. In in vitro anticancer activity studies, the dimetallic complexes were in general more potent than mononuclear analogues. The higher activity of the dimetallic compounds can be explained by higher uptake into cancer cells, as demonstrated for the respective Ru complexes, while zebrafish embryo studies demonstrated low toxicity, irrespective of the number of metal centers in the complexes.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202404366"},"PeriodicalIF":3.9,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 Highly Chemically Robust 2D Zn-MOF as Promising Adsorbent for One-Step Methane Purification from Multicomponent Gas Mixtures.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202500851
Supriya Mondal, Rupam Sahoo, Rajamani Krishna, Madhab C Das
{"title":"A Highly Chemically Robust 2D Zn-MOF as Promising Adsorbent for One-Step Methane Purification from Multicomponent Gas Mixtures.","authors":"Supriya Mondal, Rupam Sahoo, Rajamani Krishna, Madhab C Das","doi":"10.1002/chem.202500851","DOIUrl":"https://doi.org/10.1002/chem.202500851","url":null,"abstract":"<p><p>One-step CH4 purification from C2-hydrocarbons and CO2 gas impurities is essential in the quest for clean energy resources amidst the growing energy crisis. While MOF materials have demonstrated significant progress in binary C2H2/CH4, C2H4/CH4, C2H6/CH4, and CO2/CH4 separations, there is a growing emphasis on purification of CH4 from multicomponent gas mixtures using a single adsorbent. Toward this direction, a 2D MOF: IITKGP-27, {[Zn(MBPz)(SO2DBA)]·4H2O}n featuring rhombus pores decorated with polar functionalities has been strategically constructed displaying remarkable chemical robustness in water for 7 days, across wide pH range (pH=2-12), and in open air for 30 days. Interestingly, IITKGP-27 selectively adsorb C2 hydrocarbons (C2H2, C2H4 and C2H6) and CO2 over CH4, attributed to the synergistic effect of favorable host-guest interactions due to the presence of accessible surface functionalities and optimal pore apertures. Moreover, an excellent trade-off between high sorption capacities and moderate separation selectivities were achieved. Transient breakthrough simulations further validated it's feasibility toward unexplored CH4 purification from a blend of all such five gases, demonstrating its viability for this critical application. In addition, the bulk scalability, ease of regeneration, excellent recyclability and outstanding structural stability highlight its potential as a robust solution for efficient CH₄ purification from natural gas streams.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500851"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Robust Supramolecular Adhesives Based on Natural Small Molecules Through Hydrogen Bonding.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202500900
Hui-Yao Lin, Le Li, Qi Zhang, Da-Hui Qu, Fei Tong
{"title":"Robust Supramolecular Adhesives Based on Natural Small Molecules Through Hydrogen Bonding.","authors":"Hui-Yao Lin, Le Li, Qi Zhang, Da-Hui Qu, Fei Tong","doi":"10.1002/chem.202500900","DOIUrl":"10.1002/chem.202500900","url":null,"abstract":"<p><p>The environmental persistence and widespread application of conventional polymer adhesives raise critical concerns regarding network design complexity and long-term residue accumulation. Herein, we present a water-soluble supramolecular adhesive synthesized from natural small molecules. Unlike traditional polymer networks relying on weak intermolecular forces, this system establishes a robust ordered architecture through dynamic disulfide bond ring-opening polymerization and carboxylate ion electrostatic interactions. Water-soluble hexamethylenetetramine (HMTA) strategically increases hydrogen-bonding site density while stabilizing the network topology, efficiently reducing chain entanglement. These synergistic effects endow the material with strong adhesion capability even at minimal usage (∼0.4 mg/cm<sup>2</sup>), achieving a maximum adhesion strength capable of supporting up to 10<sup>7</sup> times its weight while maintaining considerable resistance to various environmental factors, including thermal extremes (-80°C to 120°C) and exposure to organic solvents. This supramolecular design paradigm offers an eco-friendly alternative to conventional polymeric adhesives.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500900"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
The Dinuclear Zirconocene Complex [(Cp2Zr)2(µ-Me)(µ-C2Ph)] as a Platform for Small Molecule Activation.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202500857
Hanan Al Hamwi, Mirko Rippke, Kevin Lindenau, Anke Spannenberg, Martin Lamac, Fabian Reiß, Torsten Beweries
{"title":"The Dinuclear Zirconocene Complex [(Cp2Zr)2(µ-Me)(µ-C2Ph)] as a Platform for Small Molecule Activation.","authors":"Hanan Al Hamwi, Mirko Rippke, Kevin Lindenau, Anke Spannenberg, Martin Lamac, Fabian Reiß, Torsten Beweries","doi":"10.1002/chem.202500857","DOIUrl":"https://doi.org/10.1002/chem.202500857","url":null,"abstract":"<p><p>The dinuclear title compound [(Cp2Zr)2(µ-Me)(µ-C2Ph)] 5 was prepared from a zirconocene alkynyl methyl complex and Rosenthal's zirconocene source [Cp2Zr(py)(h2-Me3SiC2SiMe3)] in a formal comproportionation reaction. This complex shows catalytic activity for the dehydrocoupling of amine boranes, with a dinuclear hydride-bridged alkynyl complex 6 being formed as a catalytically relevant species. The structure of this complex was confirmed for the first time by single-crystal X-ray analysis. Reaction of complex 5 with hydrogen results in hydrogenation of the alkynyl ligand, yielding a highly labile trinuclear hydride-bridged complex as a possible intermediate of zirconocene dihydride/ethyl benzene formation. This complex shows an unusual distorted planar tetracoordinate environment at the central carbon atom positioned between the three Zr centres. The reaction of complex 5 with 2-cyanopyridine and acetonitrile is characterised by a reduction of the substrates. The herein reported reactivity of complex 5 demonstrates the remarkable potential of well-established zirconocenes to stabilise unusual bond situations, which were analysed comprehensively using spectroscopic, structural, and computational methods.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500857"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Concentration-Driven Reversible Morphological Transitions by the Self-Assembly of Crystalline-Coil Polyphosphazene-b-Polystyrene (PP-b-PS) Block Copolymers.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202500793
Luis Quirós-Montes, David Presa-Soto, Raquel de la Campa, Gabino A Carriedo, Alejandro Presa Soto
{"title":"Concentration-Driven Reversible Morphological Transitions by the Self-Assembly of Crystalline-Coil Polyphosphazene-b-Polystyrene (PP-b-PS) Block Copolymers.","authors":"Luis Quirós-Montes, David Presa-Soto, Raquel de la Campa, Gabino A Carriedo, Alejandro Presa Soto","doi":"10.1002/chem.202500793","DOIUrl":"10.1002/chem.202500793","url":null,"abstract":"<p><p>In this study, we demonstrate that varying the initial concentration of the poly-[bis(trifluoroethoxy)phosphazene]-b-poly(styrene) (PTFEP<sub>55</sub>-b-PS<sub>50</sub>) block copolymer enables the formation of diverse, well-defined nanomorphologies through self-assembly in tetrahydrofuran (THF). By adjusting the copolymer concentration, spherical micelles (0.1 mg/mL), bicontinuous micelles (0.33 mg/mL), toroidal micelles (2.0 mg/mL), cylindrical micelles (10 mg/mL), and vesicles (50 mg/mL) were successfully prepared. This simple methodology, using a single solvent and no additives, allowed for the investigation of morphological transformation mechanisms. Intermediate structures, such as \"flower-like\" morphologies (0.66 mg/mL), large compound micelles (LCMs, 1.0 mg/mL), and perforated micelles (1.5 mg/mL), were identified, revealing transitions between bicontinuous and toroidal morphologies. In situ studies captured the opening of toroidal structures into cylindrical micelles, while \"octopi-like\" structures were observed at intermediate concentrations between cylindrical and vesicular architectures. Wide-angle x-ray diffraction (WAXD) analysis showed that PTFEP blocks in the nanostructure cores are amorphous at low concentrations (< 2 mg/mL) but exhibit increasing crystallinity at higher concentrations (> 2 mg/mL), transitioning from toroidal to cylindrical and vesicular morphologies. This work highlights the ability to control the self-assembly of PTFEP-b-PS, generating a wide range of nanomorphologies by modulating PTFEP crystallinity through concentration adjustments. The unprecedented structural diversity of this system underscores its potential for designing advanced nanostructured materials.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500793"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Enhancing Photocatalytic and Antibacterial Properties through a Synergistic Approach in ZnS-CuSe Nanocomposites.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202404050
Syed Awais Ahmad, Rui Bao, Muhammad Arif, Muhammad Awais, Yingkai Liu, Hongen Wang, Weibin Zhang
{"title":"Enhancing Photocatalytic and Antibacterial Properties through a Synergistic Approach in ZnS-CuSe Nanocomposites.","authors":"Syed Awais Ahmad, Rui Bao, Muhammad Arif, Muhammad Awais, Yingkai Liu, Hongen Wang, Weibin Zhang","doi":"10.1002/chem.202404050","DOIUrl":"https://doi.org/10.1002/chem.202404050","url":null,"abstract":"<p><p>This study introduces a novel single-step sonochemical synthesis method for producing pure ZnS and CuSe. Moreover, it offers a comprehensive first-time report on the fabrication of ZnS-CuSe nanocomposites with varying compositions via using a wet-chemical method. Comprehensive characterization was conducted to assess the material's phase purity, structure integrity, composition, detection of free radicals, and optical properties. The results revealed that the average crystallite sizes of ZnS and CuSe were determined to be 46.91 and 20.31 nm, respectively. Morphological analysis showed that CuSe formed nanoflakes structure, whereas ZnS was observed as nanoparticles. The optical properties revealed a red shift in the absorption spectra and a corresponding decrease in the band gap with varying CuSe concentration.  The electrons in the CBM (conduction band minimum) can be directly captured by •O2 to produce large amounts of •O2- and •OH radicals, which are formed via the route of •O2- →H2O2 →•OH. Further insights from DFT calculations agree with these findings and offer a deeper understanding of how CuSe affects the electronic structure of ZnS materials. Moreover, among the materials, the CZ-3 nanocomposite showed superior photocatalytic activity, achieving 98% degradationof methylene blue(MB) dyeand effective inhibition of B. subtilis and P. aeruginosa under visible light irradiation.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202404050"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Modulation of Optical and Electrochemical Properties of Cu(I) Alkynyl Clusters by Carboxylic Acid Ligands.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202500230
Zheng Liu, Jun-Jie Fang, Zhi-Yi Wang, Yun-Peng Xie, Xing Lu
{"title":"Modulation of Optical and Electrochemical Properties of Cu(I) Alkynyl Clusters by Carboxylic Acid Ligands.","authors":"Zheng Liu, Jun-Jie Fang, Zhi-Yi Wang, Yun-Peng Xie, Xing Lu","doi":"10.1002/chem.202500230","DOIUrl":"https://doi.org/10.1002/chem.202500230","url":null,"abstract":"<p><p>Surface ligands play a pivotal role in the functional design of atomically precise Cu(I) nanoclusters. They act as protective agents, ensuring the stability of the Cu(I) clusters, while also influencing their structure and properties. This study delves into the synthesis, structure, and properties of innovative Cu(I) nanoclusters co-stabilized by carboxylic acid and alkynyl ligands. The findings reveal that these surface ligands wield a significant impact on the cluster's structure and can even modulate the luminescent characteristics of the Cu(I) alkynyl clusters. Moreover, density-functional theory calculations shed light on how different carboxylic acid ligands affect the UV-visible absorptivity of paired Cu(I) clusters. Additionally, ferrocene carboxylic acids were employed as protective ligands to impart electrochemical properties to the Cu(I) clusters. This research presents an effective methodology for synthesizing atomically precise Cu(I) clusters shielded by carboxylic acid ligands.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500230"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Anion-Deficient Transition Metal Oxynitrides as Anode Materials for Solid Oxide Fuel Cells.
IF 3.9 2区 化学
Chemistry - A European Journal Pub Date : 2025-03-24 DOI: 10.1002/chem.202500503
Shi-Rui Zhang, Xiao-Ming Wang, Wen Li, Lei-Ming Fang, Tian-Hui Liu, Zu-Pei Yang, Xiao-Jun Kuang, Huan Jiao
{"title":"Anion-Deficient Transition Metal Oxynitrides as Anode Materials for Solid Oxide Fuel Cells.","authors":"Shi-Rui Zhang, Xiao-Ming Wang, Wen Li, Lei-Ming Fang, Tian-Hui Liu, Zu-Pei Yang, Xiao-Jun Kuang, Huan Jiao","doi":"10.1002/chem.202500503","DOIUrl":"10.1002/chem.202500503","url":null,"abstract":"<p><p>Transition metal oxynitrides, with their unique electronic structures and excellent conductivity, hold significant promise as anode materials in fuel cells. In this study, we synthesized and characterized two novel anion-deficient transition metal oxynitrides: Ca<sub>4</sub>La<sub>8</sub>V<sub>4</sub>O<sub>8</sub>N<sub>12</sub> and Sr<sub>3</sub>La<sub>9</sub>V<sub>4</sub>O<sub>7</sub>N<sub>13</sub>. Their crystal structures were determined via Rietveld refinement of X-ray and neutron diffraction data, revealing a higher concentration of anion vacancies in Sr<sub>3</sub>La<sub>9</sub>V<sub>4</sub>O<sub>7</sub>N<sub>13</sub>. As a result, Sr<sub>3</sub>La<sub>9</sub>V<sub>4</sub>O<sub>7</sub>N<sub>13</sub> exhibits significantly enhanced electrical conductivity compared to Ca<sub>4</sub>La<sub>8</sub>V<sub>4</sub>O<sub>8</sub>N<sub>12</sub>. Density functional theory (DFT) calculations indicate that Sr<sub>3</sub>La<sub>9</sub>V<sub>4</sub>O<sub>7</sub>N<sub>13</sub> possesses higher defect formation energies, influencing its band structure and facilitating electron transitions, thereby enhancing conductivity. This study underscores the role of anion deficiencies in modulating the electronic properties of transition metal oxynitrides and offers new insights for designing high-performance anode materials for solid oxide fuel cells (SOFCs).</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e202500503"},"PeriodicalIF":3.9,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
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