Chemphyschem最新文献_第7页

Exploring Quality Criteria for the Computational Modeling of Heterogeneous Catalysts. 探索多相催化剂计算模型的质量标准。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-26 DOI: 10.1002/cphc.202401123

Florian Göltl

引用次数: 0

Computational Evaluation of Redox Potentials of Metal Complexes for Aqueous Flow Batteries. 水液流电池金属配合物氧化还原电位的计算评价。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-26 DOI: 10.1002/cphc.202500046

Aliyeh Mehranfar, Jenna Hannonen, Ali Tuna, Maryam Jafarishiadeh, Anniina Kiesilä, Petri Pihko, Pekka Peljo, Kari Laasonen

引用次数: 0

A Direct Measurement of the Absolute Energies of Protonated Gly-Pro-Gly-Gly Conformations Using Ion Mobility Spectrometry and Guided Ion Beam Tandem Mass Spectrometry. 离子迁移谱法和引导离子束串联质谱法直接测量质子化Gly-Pro-Gly-Gly构象的绝对能量。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-26 DOI: 10.1002/cphc.202500080

Brandon C Stevenson, Shannon A Raab, David E Clemmer, Peter B Armentrout

引用次数: 0

The Interaction of Ether-Based Functionalized Ionic Liquids in Lithium-Sulfur Batteries: A First-Principles Study. 醚基功能化离子液体在锂硫电池中的相互作用：第一性原理研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-25 DOI: 10.1002/cphc.202400848

Chengren Li, Nan Zhou, Jiaxin Tang, Chen Wang, Rongde Sun, Baifeng Yang, Zhigao Chen, Xiaohan Lu, Zhen Chang, Shaoze Zhang, Changjun Peng, Honglai Liu

{"title":"The Interaction of Ether-Based Functionalized Ionic Liquids in Lithium-Sulfur Batteries: A First-Principles Study.","authors":"Chengren Li, Nan Zhou, Jiaxin Tang, Chen Wang, Rongde Sun, Baifeng Yang, Zhigao Chen, Xiaohan Lu, Zhen Chang, Shaoze Zhang, Changjun Peng, Honglai Liu","doi":"10.1002/cphc.202400848","DOIUrl":"10.1002/cphc.202400848","url":null,"abstract":"Ionic liquids (ILs) as electrolytes in lithium-sulfur (Li-S) batteries effectively mitigate the shuttle effect. Solvated cationic ether-based ILs, comprising [Li(G1)2]+, [Li(G2)2]+, [LiG3]+, [LiG4]+, or [LiG6]+ paired with bis(trifluoromethyllsulfonyl)imide ([TFSA]-) anions, are evaluated for their ability to suppress short-chain lithium polysulfide (LiPS: Li2S1, Li2S2, Li2S4) adsorption on lithium metal. The chelating capacity of solvated cations governs interactions with LiPSs and anions. Solvation via Li+ chelation prevents free Li+ fusion with LiPSs, reducing shuttle effects. Remarkably, the cyclic [LiG6]+ cation exhibits superior Li+ chelation, stability, and minimized LiPS adsorption compared to linear cations. Ab initio molecular dynamics simulations confirm ether-based ILs stabilize anions and lower LiPS-lithium surface reactivity. These findings highlight solvated cation ILs as tailored electrolytes to control interfacial LiPS behavior, advancing high-performance LiS battery design.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2400848"},"PeriodicalIF":2.3,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143708871","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

High-Performance Mo-CoS₂ Nanoplates Derived from Metal-Organic Frameworks for Asymmetric Supercapacitor Applications. 非对称超级电容器用金属有机框架制备的高性能Mo-CoS2纳米板。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-25 DOI: 10.1002/cphc.202400910

Yu-Xuan Lai, Ri-Yu Li, Christine Young

{"title":"High-Performance Mo-CoS2 Nanoplates Derived from Metal-Organic Frameworks for Asymmetric Supercapacitor Applications.","authors":"Yu-Xuan Lai, Ri-Yu Li, Christine Young","doi":"10.1002/cphc.202400910","DOIUrl":"10.1002/cphc.202400910","url":null,"abstract":"As global energy and environmental challenges intensify, advancing renewable energy storage technologies is critical. Supercapacitors, known for their rapid charge-discharge rates and exceptional cycling stability, are a promising solution; however, they are constrained by their comparatively low energy density. This study addresses this limitation by developing high-performance Mo-CoS2 nanoplates derived from metal-organic frameworks for asymmetric supercapacitor applications. Using ZIF-67 nanoplates as precursors, Mo-CoS2 hybrids were synthesized through a two-step process that included carbonization followed by sulfurization. The Mo-CoS2 hybrids maintained its plate-like morphology with plentiful active sites, which are crucial for superior electrochemical performance. The Mo-CoS2 electrode delivers a specific capacitance of 1382.6 F g-1 at 0.5 A g-1, significantly surpassing that of CoS2 and MoS2 alone. An asymmetric supercapacitor incorporating Mo-CoS2 and ZIF-67-derived carbon electrodes demonstrate a remarkable energy density of 49.4 Wh kg-1 at a power density of 703 W kg-1, while retaining 72.09% of their initial performance after 10 000 cycles. The findings underscore the potential of materials derived from metal-organic frameworks (MOFs) in enhancing supercapacitor technology, as they offer a combination of high capacitance and long-term stability.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2400910"},"PeriodicalIF":2.3,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143708869","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

Synthesis, Characterization, and Cytotoxicity of Photochromic Molybdenum Oxide-Doped Tungsten Oxide Polymeric Nanohybrid Films for Biomedical Applications. 生物医学用光致变色氧化钼掺杂氧化钨聚合物纳米杂化膜的合成、表征及细胞毒性研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-24 DOI: 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":"10.1002/cphc.202400987","url":null,"abstract":"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, to a large extent, affects the surface area interaction and multipurpose applicability of the film as a therapeutic, controlled delivery, and dual sensitive material. The WO3-NP and WO3MoO3 nanocomposites are synthesized via a deep eutectic solvent-assisted hydrothermal-based method, which afford fine-sized nanoparticles and nanocomposites, which are further incorporated into a chitosan matrix to form nanohybrid films via the solvent casting method. The structural, optical, and morphological characterization of the materials is carried out via X-ray diffraction (XRD), Fourier transform infrared (FT-IR), UV, X-ray photoelectron spectroscopy, scanning electron microscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy, and dynamic light scattering. XRD and FT-IR analyses reveal that WO3MoO3 nanocomposites are successfully formed and incorporated into the chitosan matrix. The nanohybrid film shows antimicrobial activity with a minimum inhibitory concentration of 100 μg mL-1. Furthermore, the nanohybrid film shows no significant toxicity.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2400987"},"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}

引用次数: 0

Evaluations of Highly Stable Derivatives of Polycyanated Tricyclic[10]annulene Anions as Efficient Halogen-Free Electrolyte for Lithium- and Sodium-Ion Batteries. 高稳定性多氰化三环[10]阴离子衍生物作为锂钠离子电池高效无卤素电解质的评价。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-24 DOI: 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":"10.1002/cphc.202401109","url":null,"abstract":"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 B12H12 2-, as well as the currently used electrolytes, but is comparable to that of the electrolytes B12(CN)12 2- and CB11(CN)12 2-. 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.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2401109"},"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}

引用次数: 0

Theoretical Screening of the Synergetic Effect of Dual-Metal-Atom Catalysts for Bifunctional Oxygen-Involved Reduction and Evolution Reactions. 双金属原子催化剂双功能ORR/OER协同效应的理论筛选。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-23 DOI: 10.1002/cphc.202401070

Feng Tan, Shuaikun Liu, Lihong Yang, Hao Cui, Chengxiong Wang, Jian Liu, Wenhui Ma, Chun-Gang Min, Wei Li, Yunkun Zhao, Feng Liu

{"title":"Theoretical Screening of the Synergetic Effect of Dual-Metal-Atom Catalysts for Bifunctional Oxygen-Involved Reduction and Evolution Reactions.","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":"10.1002/cphc.202401070","url":null,"abstract":"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 by anchoring M1M2N8 (M1, M2 = Mn, Fe, Co, Ni, Cu and Zn) in graphene are constructed through density functional theory calculations. Among the studied catalysts, CoCoN8, CoCuN8, CoNiN8, CoN4 are the most promising ORR/OER bifunctional catalysts with the overpotential of 0.22/0.29, 0.27/0.24, 0.31/0.32, and 0.44/0.32 V. Moreover, CoCuN8, CoCoN8, and CoNiN8 are 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.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2401070"},"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}

引用次数: 0

Electrochemical Studies of SrTiO₃/Reduced Graphene Oxide Composite for High-Power Energy Storage and Oxygen Evolution Reaction Applications. SrTiO3/还原氧化石墨烯复合材料在大功率储能和析氧反应中的电化学研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-19 DOI: 10.1002/cphc.202500038

Dushyant K Sharma, Salahuddeen Buhari, Divyanshi Soni, Susanta S Roy, Binson Babu

{"title":"Electrochemical Studies of SrTiO3/Reduced Graphene Oxide Composite for High-Power Energy Storage and Oxygen Evolution Reaction Applications.","authors":"Dushyant K Sharma, Salahuddeen Buhari, Divyanshi Soni, Susanta S Roy, Binson Babu","doi":"10.1002/cphc.202500038","DOIUrl":"10.1002/cphc.202500038","url":null,"abstract":"Strontium titanium perovskite oxide (SrTiO3, STO) has emerged as a promising material for energy applications, but its insulating nature limits its performance. Herein, a hierarchical structure of STO particles (600-700 nm) anchored onto reduced graphene oxide (rGO) is developed and their dual functionality in energy storage and water-splitting applications is evaluated. The STO-rGO composites exhibit enhanced high-power electrochemical performance in aqueous electrolytes, driven by their large electrochemical surface area and nondiffusion-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 demonstrate superior oxygen evolution reaction activity, with a low overpotential of 303 mV, high mass activity, and an improved turnover frequency compared to pristine STO, with better long-term cycling stability, retaining performance after a 24 h 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 rGO.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500038"},"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}

引用次数: 0

Preparation of Transition Metal Disulfide Nano-Dots via Hydroxyl Radicals-Mediated Cutting Metal-Sulfur Bonds. 羟基自由基切割金属-硫键制备过渡金属二硫纳米点。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-19 DOI: 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":"10.1002/cphc.202500098","url":null,"abstract":"The preparation of low-dimensional transition metal disulfides (MS2, M = Mo, W) from mineral bulk-MS2 via ultrasonication-assisted liquid-phase exfoliation, is proven to be advantageous in terms of sulfurizing reagent-free conditions and operational safety. Nevertheless, mechanical energy input alone 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 10 nm of lateral dimension and 2 nm of height, 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.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500098"},"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}

引用次数: 0