Chemphyschem最新文献

Cover Feature: Color Polymorphism and Room Temperature Phosphorescence of 4-Bromo-2,7-Di-Tert-Butyl- 9-Methoxypyrene (ChemPhysChem 18/2024) 封面特写：4-Bromo-2,7-Di-Tert-Butyl- 9-Methoxypyrene 的颜色多态性和室温磷光（ChemPhysChem 18/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-09-16 DOI: 10.1002/cphc.202481804

Dr. Olaf W. Morawski, Jerzy Karpiuk, Dr. Marek Grzybowski

引用次数: 0

Front Cover: Effects of Clinical Mutations in the Second Coordination Sphere and Remote Regions on the Catalytic Mechanism of Non-Heme Fe(II)/2-Oxoglutarate-Dependent Aspartyl Hydroxylase AspH (ChemPhysChem 18/2024) 封面：第二配位层和偏远区域的临床突变对非血红素 Fe(II)/2-Oxoglutarate 依赖性天冬氨酰羟化酶 AspH 催化机理的影响（ChemPhysChem 18/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-09-16 DOI: 10.1002/cphc.202481801

Anandhu Krishnan, Sodiq O. Waheed, Sreerag Melayikandy, Ciara LaRouche, Meredith Paik, Christopher J. Schofield, Tatyana G. Karabencheva-Christova

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Cover Feature: Kinetic Monte Carlo Simulations of Low-Temperature NH3-SCR over Cu-Exchanged Chabazite (ChemPhysChem 18/2024) 封面专题：在铜变化的茶钒石上进行低温 NH3-SCR 的动力学蒙特卡罗模拟（ChemPhysChem 18/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-09-16 DOI: 10.1002/cphc.202481802

Yingxin Feng, Henrik Grönbeck

引用次数: 0

Cover Feature: Halogen Bonding to the π-Systems of Polycyclic Aromatics (ChemPhysChem 18/2024) 封面专题：多环芳烃π系统的卤素键合（ChemPhysChem 18/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-09-16 DOI: 10.1002/cphc.202481803

Dr. Akhtam Amonov, Prof. Steve Scheiner

引用次数: 0

Life Cycle of LiFePO4 Batteries: Production, Recycling, and Market Trends 磷酸铁锂电池的生命周期：生产、回收和市场趋势

IF 2.9 3区化学

Chemphyschem Pub Date : 2024-09-12 DOI: 10.1002/cphc.202400459

‪hossein rostami‬‏, Johanna Valio, Pekka Tynjälä, Ulla Lassi, Pekka Suominen

{"title":"Life Cycle of LiFePO4 Batteries: Production, Recycling, and Market Trends","authors":"‪hossein rostami‬‏, Johanna Valio, Pekka Tynjälä, Ulla Lassi, Pekka Suominen","doi":"10.1002/cphc.202400459","DOIUrl":"https://doi.org/10.1002/cphc.202400459","url":null,"abstract":"Significant attention has focused on olivine‐structured LiFePO4 (LFP) as a promising cathode active material (CAM) for lithium‐ion batteries. This iron‐based compound offers advantages over commonly used Co and Ni due to its lower toxicity abundance, and cost‐effectiveness. Despite its current commercial use in energy storage technology, there remains a need for cost‐effective production methods to create electrochemically active LiFePO4. Consequently, there is ongoing interest in developing innovative approaches for LiFePO4 production. While LFP batteries exhibit significant thermal stability, cycling performance, and environmental benefits, their growing adoption has increased battery disposal rates. Improper disposal practices for waste LFP batteries result in environmental degradation and the depletion of valuable resources. This review comprehensively examines diverse synthesis approaches for generating LFP powders, encompassing conventional methodologies alongside novel procedures. Furthermore, it conducts an in‐depth assessment of the methodologies employed in recycling waste LFP batteries. Moreover, it emphasizes the importance of LFP cathode recycling and investigates pretreatment techniques to enhance understanding. Additionally, it provides valuable insights into the recycling process of used LFP batteries, aiming to raise awareness regarding the market for retired LFP batteries and advocate for the enduring sustainability of lithium‐ion batteries.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142177334","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

Size and Morphology Dependent Activity of Cu Clusters for CO2 Activation and Reduction: A First Principles Investigation 铜簇在二氧化碳活化和还原中的活性与尺寸和形态有关：第一原理研究

IF 2.9 3区化学

Chemphyschem Pub Date : 2024-09-12 DOI: 10.1002/cphc.202400442

Seerat Amin, Sailaja Krishnamurty, Manzoor Ahmad Dar, Krati Joshi

{"title":"Size and Morphology Dependent Activity of Cu Clusters for CO2 Activation and Reduction: A First Principles Investigation","authors":"Seerat Amin, Sailaja Krishnamurty, Manzoor Ahmad Dar, Krati Joshi","doi":"10.1002/cphc.202400442","DOIUrl":"https://doi.org/10.1002/cphc.202400442","url":null,"abstract":"Various Cu‐based materials in diverse forms have been investigated as efficient catalysts for electrochemical reduction of CO2; however, they suffer from issues such as higher over potential and poor selectivity. The activity and selectivity of CO2 electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cun (n=2‐20) have been evaluated for the activation and reduction of CO2 molecule. The phase‐space of these copper clusters is rich in conformations of distinct morphologies starting from planar, 2D geometries to prolate‐shaped geometries and also high‐symmetry structures. The binding efficiency and the activation of CO2 are highest for medium sized clusters (n=9‐17) with prolate‐morphologies as compared to small or larger sized CunCO2 clusters that are existing mainly as planar (triangular, tetragonal etc.) or highly‐symmetric geometries (icosahedron, capped‐icosahedron etc.), respectively. The best performing (prolate‐shaped) CunCO2 conformations are quite fluxional and also they are thermally stable, as demonstrated by the molecular dynamics simulations. Furthermore, on these CunCO2 conformations, the step‐by‐step hydrogenation pathways of CO2 to produce value‐added products like methanol, formic acid, and methane are exceptionally favorable and energy‐efficient.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142177338","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

Study of sterically crowded alkanes: assessment of non‐empirical density functionals including double‐hybrid cost‐effective methods 研究立体拥挤烷烃：评估非经验密度函数，包括双杂交成本效益法

IF 2.9 3区化学

Chemphyschem Pub Date : 2024-09-11 DOI: 10.1002/cphc.202400466

Pablo Maíz-Pastor, Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan-Carlos Sancho-Garcia

{"title":"Study of sterically crowded alkanes: assessment of non‐empirical density functionals including double‐hybrid cost‐effective methods","authors":"Pablo Maíz-Pastor, Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan-Carlos Sancho-Garcia","doi":"10.1002/cphc.202400466","DOIUrl":"https://doi.org/10.1002/cphc.202400466","url":null,"abstract":"We theoretically study the homolytic dissociation reactions of sterically crowded alkanes of increasing size, carrying three different (bulky) substituents such as tert‐butyl, adamantane, and [1.1.1]propellanyl, employing a family of parameter‐free functionals ranging from semi‐local, to hybrid and double‐hybrid models. The study is complemented with the interaction between a pair of HC(CH3)3 molecules at repulsive and attractive regions, as an example of a system composed by a pair of weakly bound sterically crowded alkanes. We also assessed the effect of incorporating reliable dispersion corrections (i.e., D4 or NL) for all the functionals assessed, as well as the use of a tailored basis set (DH‐SVPD) for non‐covalent interactions, which provides the best trade‐off between accuracy and computational cost for a seemingly extended applications to branched or crowded systems. Overall, the PBE‐QIDH/DH‐SVPD and r2SCAN‐QIDH/DH‐SVPD methods represent an excellent compromise providing relatively low, and thus very competitive, errors at a fraction of the cost of other quantum‐chemical methods in use.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142177336","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

Boosting Electrochemical Nitrate Reduction to Ammonia by Fe Doped CuO/Co3O4 Nanosheet/Nanowire Heterostructures 掺铁 CuO/Co3O4 纳米片/纳米线异质结构促进硝酸盐还原成氨的电化学过程

IF 2.9 3区化学

Chemphyschem Pub Date : 2024-09-11 DOI: 10.1002/cphc.202400738

Baojian Zhang, Jinxiu Zhao, Huancheng Qiu, Mingliang Chen, Xiang Ren, Huan Wang, Qin Wei

{"title":"Boosting Electrochemical Nitrate Reduction to Ammonia by Fe Doped CuO/Co3O4 Nanosheet/Nanowire Heterostructures","authors":"Baojian Zhang, Jinxiu Zhao, Huancheng Qiu, Mingliang Chen, Xiang Ren, Huan Wang, Qin Wei","doi":"10.1002/cphc.202400738","DOIUrl":"https://doi.org/10.1002/cphc.202400738","url":null,"abstract":"The electrochemical nitrate reduction reaction (NO3−RR) is a novel green method for ammonia synthesis. The development of outstanding NO3−RR performance is based on reasonable catalyst. Metal oxides have garnered significant attention due to their exceptional electrical conductivity and catalytic properties. Doping serves as an effective strategy for enhancing catalyst performance due to its ability to change the electron cloud distribution and energy levels. In this study, we develop a heterojunction catalyst Fe doped copper oxide nanosheet and cobalt tetroxide nanowire growing on carbon cloth simultaneously (Fe‐CuO@Co3O4/CC) via hydrothermal method. The well‐designed Fe‐CuO@Co3O4/CC has excellent NH3 yield (470.9 μmol h–1 cm–2) and Faraday efficiency (FE: 84.4%) at –1.2 V versus reversible hydrogen electrode (vs. RHE). The heterostructure increases the specific surface area of the catalyst, and the possibility of contact between the catalyst and NO3– ions, enhances the catalytic efficiency. In addition, the catalyst has excellent stability and can stably carry out the electrocatalytic nitrate reduction reaction (NO3−RR), which provides a way for further research on the high‐efficiency reduction of nitrate.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142177333","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

EXPLORATION OF OPTIMISATION STRATEGIES FOR LOCKING THE SULFUR IN 2D LAYERED/ POLYMER‐ENVELOPED CATHODE COMPOSITE FOR HIGH POWER Li‐S BATTERIES 探索用于大功率锂离子电池的二维层状/聚合物显像对偶元件中锁住硫的优化策略

IF 2.9 3区化学

Chemphyschem Pub Date : 2024-09-11 DOI: 10.1002/cphc.202400415

JOHNSI M, Asha Shalini VJ, Azhagulakshmi M, Kavin Kumar B, Balasubramanian Natesan

{"title":"EXPLORATION OF OPTIMISATION STRATEGIES FOR LOCKING THE SULFUR IN 2D LAYERED/ POLYMER‐ENVELOPED CATHODE COMPOSITE FOR HIGH POWER Li‐S BATTERIES","authors":"JOHNSI M, Asha Shalini VJ, Azhagulakshmi M, Kavin Kumar B, Balasubramanian Natesan","doi":"10.1002/cphc.202400415","DOIUrl":"https://doi.org/10.1002/cphc.202400415","url":null,"abstract":"In Lithium sulfur (Li‐S) batteries the sulfur host material is a significant area of research that could impart enhanced conductivity and alleviate the shuttling of polysulfides. In the present study, graphene oxide‐ sulfur, GOS was synthesized in melt diffusion method by exploring the two different strategies: Ambient (G2‐M) and Inert (G2‐T) conditions. Within the cathode, efficient storage of S with sufficient space in GO interlayers was outperformed by G2‐T method. Further with PEDOT nanostructures enveloped by oxidative polymerisation proves to be a robust conductive layer and an adsorbing agent. It is evidenced physic chemically by XRD, FTIR, TGA, HR‐SEM. Moreover, in addition to the supporting studies, high binding energies at 168.3 and 169.5 eV confirms the superior performance for PEDOT/GO‐S (G3T) as best cathode within the system. The electrochemical behaviour of G3‐T possess very low cell impedance with an excellent cyclic reversibility in CV during (de)lithiation process. At 0.1 C, an initial discharge capacity of 868 mAh g‐1 has been achieved confirming a high catalytic activity with a low polarisation potential of (∆E=0.25) inducing fast reaction kinetics. Thus potential locking of sulfur under inert condition is explored with a proven OCV of 2.3 V with red LED glow.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142177335","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

MOLECULAR MECHANISM OF PHYSICAL AND MECHANICAL IMPROVEMENT IN GRAPHENE/GRAPHENE OXIDE-EPOXY COMPOSITE MATERIALS. 石墨烯/氧化石墨烯-环氧树脂复合材料物理和机械性能改善的分子机理。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-09-09 DOI: 10.1002/cphc.202400497

Deniz Budak, Sevil Sarikurt, Tugce Gur, Harun Ozkanakti, Huseyin Alagoz, Feyza Eryol, Erol Yildirim

{"title":"MOLECULAR MECHANISM OF PHYSICAL AND MECHANICAL IMPROVEMENT IN GRAPHENE/GRAPHENE OXIDE-EPOXY COMPOSITE MATERIALS.","authors":"Deniz Budak, Sevil Sarikurt, Tugce Gur, Harun Ozkanakti, Huseyin Alagoz, Feyza Eryol, Erol Yildirim","doi":"10.1002/cphc.202400497","DOIUrl":"https://doi.org/10.1002/cphc.202400497","url":null,"abstract":"<p><p>The performance provided by graphene (Gr) and graphene oxide (GO) additives can be improved by achieving strong adhesion and uniform dispersion in the epoxy resin matrix. In this study, molecular modeling and simulation of DGEBA/DETA based epoxy nanocomposites containing Gr and GO additives were performed. Density functional theory and molecular dynamics simulations were used to investigate interfacial interaction energies and Young's Modulus. Improvement in the interaction energies was studied by controlling the epoxy:hardener ratio, type and the number of oxygen-containing functional groups on the GO, the mass percentage of Gr/GO filler in the epoxy matrix, size and dispersion of GO in the cell. It was demonstrated that functional groups with up to 10% oxygen content in GO significantly increase interfacial interaction energy for large size Gr/GO. Increasing DETA type amine ratio in the preparation of epoxy polymers increases the interaction energy for high oxygen content while decreasing the interaction energy for low oxygen content in GO for small size GO with edge functional groups. The performance of material dramatically decreased even at high DETA hardener and high GO mass percentages when the aggregation factor of Gr/GO was included in simulations that explain lower Gr/GO percentages in the experimental studies.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142153225","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