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Trinaphthylene–Hexaone: A Cathode for Zn-Ion Battery and Potential Anode for Li-Ion Battery Applications 四烯六酮:锌离子电池的正极和锂离子电池的负极。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-02 DOI: 10.1002/asia.70618
Priya Vallayil, Jestin K. J, Santhoshini Murugan, Sethuraman Sankararaman, Kothandaraman Ramanujam

Organic metal-ion batteries provide cost-effective, eco-friendly, and safer alternative for large-scale energy storage over conventional technologies. Among these systems, aqueous zinc-ion batteries (AZIBs) are particularly promising for safe and sustainable applications, motivating the development of new organic electrodes. However, designing new organic cathodes remains challenging, as they frequently suffer from structural degradation, sluggish reaction kinetics, and limited cycling stability, which contribute to gradual capacity fading. Herein, trinaphtylene-5,6,11,12,17,18-hexaone (TNH) is explored as novel organic cathode for AZIBs and anode for lithium-ion batteries (LIBs), showing excellent cycling stability (1920 cycles), rate capability (60 mAh g−1 at 5 A g−1), and long cycle life in AZIBs due to extended π-conjugation, electrolyte insolubility, and multiple redox sites. Several ex-situ characterizations were employed to verify the role of ─C═O group as redox-active center responsible for Zn2+ storage. The Li//TNH cell showed high initial capacity of 1120 mAh g−1 and stable cycling at ∼510 mAh g−1 over 100 cycles, highlighting its potential for future LIBs and Li-based supercapacitors. The enhanced capacity of Li//TNH cell, surpassing theoretical 343 mAh g−1 from carbonyl redox activity, is due to capacitance from electron ring current polarization by Li+ ions. This showcases the promise of novel organic materials for future energy storage.

与传统技术相比,有机金属离子电池为大规模能源存储提供了经济、环保和更安全的替代方案。在这些系统中,水性锌离子电池(azib)在安全和可持续应用方面尤其有前景,这推动了新型有机电极的发展。然而,设计新的有机阴极仍然具有挑战性,因为它们经常遭受结构降解,反应动力学缓慢,循环稳定性有限,导致容量逐渐衰减。本文研究了三乙烯-5,6,11,12,17,18-己酮(TNH)作为azib的新型有机阴极和锂离子电池(LIBs)的阳极,由于π共轭扩展,电解质不溶性和多个氧化还原位点,azib具有优异的循环稳定性(1920次循环),倍率能力(5 A g-1时60 mAh g-1)和长循环寿命。采用了几个非原位表征来验证─C = O基团作为氧化还原活性中心的作用,负责Zn2+的储存。Li//TNH电池显示出1120 mAh g-1的高初始容量,并且在100次循环中稳定循环为~ 510 mAh g-1,突出了其在未来锂离子电池和锂基超级电容器中的潜力。Li//TNH电池的羰基氧化还原活性的增强容量超过了理论的343 mAh g-1,这是由于Li+离子极化电子环电流产生的电容。这展示了新型有机材料在未来储能方面的前景。
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引用次数: 0
Synergistic Catalysis With Bimetallic Nanoparticles: A Pathway to Higher Efficiency Sustainability and Stability. 双金属纳米粒子协同催化:通往更高效率、可持续性和稳定性的途径。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 DOI: 10.1002/asia.70610
Deepti Shukla, Jaya Tuteja

Although bimetallic heterogeneous catalysts are widely used in several industries, understanding the active components at the atomic and molecular levels and their intricate structure is quite challenging. Through the analysis of various bimetallic systems, their differing structural properties, along with catalytic efficiencies, an understanding of the structure-reactivity relationships for heterogeneous bimetallic catalysts can be developed which can be utilized to enhance catalyst technology. This review will focus on the geometric and electronic structures of the three representative types of bimetallic catalysts (bimetallic binuclear sites, bimetallic nanoclusters, and nanoparticles) while providing details of their synthesis routes and characterization methods that have been achieved over the last decade. The roles of catalysis for supported bimetallic binuclear sites, bimetallic nanoclusters, and nanoparticles in a number of significant reactions will be presented. Finally, the gaps in research with an emphasis on supported bimetallic catalysts will be discussed along with broader expectations on the next advances in heterogeneous catalysis from a fundamental and applicative point of view. Bimetallic nanoparticles (NPs) are changing catalysis by combining two metals to create effects that are better than those of systems with only one metal.

虽然双金属非均相催化剂广泛应用于多个行业,但从原子和分子水平上了解其活性成分及其复杂的结构是一项非常具有挑战性的工作。通过对各种双金属体系的分析,分析其不同的结构性质以及催化效率,可以进一步了解非均相双金属催化剂的结构-反应性关系,从而提高催化剂技术。本文将重点介绍三种具有代表性的双金属催化剂(双金属双核位、双金属纳米团簇和纳米颗粒)的几何和电子结构,同时详细介绍近十年来它们的合成路线和表征方法。支持的双金属双核位,双金属纳米团簇和纳米颗粒的催化作用在一些重要的反应将被提出。最后,将从基础和应用的角度讨论在负载型双金属催化剂方面的研究差距,以及对多相催化的下一个进展的更广泛的期望。双金属纳米颗粒(NPs)通过结合两种金属来创造比只有一种金属的系统更好的效果,从而改变了催化作用。
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引用次数: 0
Application of Wastewater-Based Epidemiology in Japan to Estimate the Prevalence of Substance Use Including Methamphetamine and Ephedrine. 应用基于废水的流行病学方法估算日本甲基苯丙胺和麻黄碱等物质使用的流行程度。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 DOI: 10.1002/asia.70629
Quyen T T Do, Hieu K T Ngo, Qiuda Zheng, Otaki Masahiro, Phong K Thai

Estimating substance use in Japan traditionally depends on police seizure records and national self-reporting surveys, which face substantial challenges due to social stigma. This study applies wastewater-based epidemiology to overcome these challenges of monitoring illicit drug and legal stimulant use in a Japanese metropolitan area serving ∼1.8 million residents. Influent wastewater samples collected over 4 weeks in 2021 were analyzed for 29 substances. Methamphetamine was the only illicit drug consistently detected (consumption at 17.0 ± 5.1 mg/day/1000 people), reflecting its prevalence in Japan's drug scene and aligning with patterns in other East Asian countries. Ephedrine and pseudoephedrine, known precursors of methamphetamine were detected at high levels, suggesting their common use in legal medicines. Nicotine and methamphetamine consumption remained stable across weekdays and weekends. Higher ephedrine consumption during the lockdown period likely resulted from increased use of Kampo medicines to manage COVID-19 symptoms. This study provides the first objective evidence of population-level methamphetamine use in a large urban catchment of Japan, which is relatively low compared to other countries. The findings demonstrate the feasibility of wastewater analysis as a complementary surveillance approach to the existing system, enabling more responsive and evidence-based drug policy.

在日本,估计药物使用情况传统上依赖于警方缉获记录和全国自我报告调查,由于社会耻辱,这些调查面临着重大挑战。本研究应用基于废水的流行病学来克服这些挑战,监测为约180万居民服务的日本大都市区的非法药物和合法兴奋剂使用情况。对2021年4周内收集的进水废水样本进行了29种物质分析。甲基苯丙胺是唯一持续检测到的非法药物(消费量为17.0±5.1毫克/天/1000人),反映了其在日本毒品领域的流行程度,并与其他东亚国家的模式一致。已知的甲基苯丙胺前体麻黄碱和伪麻黄碱含量很高,表明它们在合法药物中普遍使用。尼古丁和甲基苯丙胺的消费量在工作日和周末保持稳定。封锁期间麻黄碱消费量增加可能是由于增加使用汉布药来控制COVID-19症状。这项研究提供了日本大型城市集水区人口水平甲基苯丙胺使用的第一个客观证据,与其他国家相比,日本的城市集水区使用甲基苯丙胺的比例相对较低。这些发现证明了废水分析作为现有系统的一种补充监测方法的可行性,从而使药物政策更具响应性和循证性。
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引用次数: 0
Organophotocatalytic Oxidative Annulation of Phosphoryl Arylhydrazones to Access Indazoles. 磷酰芳基腙的有机光催化氧化环化制备吲哚。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 DOI: 10.1002/asia.70620
Jalaj Kumar Pathak, Namrata Rastogi

The present work documents organophotocatalytic transformation of N-phosphorylated arylhydrazones into indazoles. The strategy relies on the visible light-mediated generation of N-centered radical intermediate. The reaction employs organic dye as a photocatalyst and air as a terminal oxidant. The mild conditions, operational simplicity and fairly general scope are the notable attributes of the methodology.

本工作记录了n -磷酸化芳基腙的有机光催化转化为吲哚。该策略依赖于可见光介导的n中心自由基中间体的生成。该反应采用有机染料作为光催化剂,空气作为末端氧化剂。温和的条件,操作简单和相当普遍的范围是该方法的显著属性。
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引用次数: 0
Terrylene-Based Probe in Selective Colorimetric and Fluorometric Sensing of Toxic Heavy Metal Ions and Nitroaromatic Explosives. 聚乙烯基探针在有毒重金属离子和硝基芳香炸药选择性比色和荧光传感中的应用。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 DOI: 10.1002/asia.70614
Chitrak Ghosh, Amrita Hazra, Suman Kalyan Samanta

The ongoing quest for developing new chromophores or fluorophores capable of detecting heavy metal ions and explosive nitroaromatic compounds remains a critical challenge. Higher rylene dyes, particularly terrylene and its structural derivatives are renowned for their exceptional photophysical properties, characterized by remarkably high molar extinction coefficient and fluorescence emission. Inspired by the distinct photophysical characteristics of terrylene, herein, for the first time, we synthesized a novel pyridine-substituted terrylene small molecule (TERPy), which emerged as a highly selective probe for colorimetric and fluorometric sensing of mercuric ion (Hg2 +) and nitroaromatic explosives like 2,4,6-trinitrophenol (TNP). TERPy exhibited an impressive limit of detection (LOD) at 140 nM with an exceptionally high binding constant (logK = 11.4), indicating remarkable sensitivity and strong molecular interaction with Hg2+. Morphological evolution upon addition of Hg2+ indicated a successful complex formation between TERPy and Hg2+. Moreover, a reversible unbinding of Hg2+ from the complex by EDTA in both solution and solid-state enables their future optoelectronic device applications. Additionally, TERPy displayed remarkable selectivity for TNP, achieving a detection limit of 360 nM and demonstrated strong molecular affinity with a high binding constant (logK) of 0.92, reflecting excellent analytical performance.

正在进行的开发能够检测重金属离子和爆炸性硝基芳香族化合物的新发色团或荧光团的探索仍然是一个关键的挑战。高级苯乙烯染料,特别是涤纶及其结构衍生物以其特殊的光物理性质而闻名,其特点是具有非常高的摩尔消光系数和荧光发射。受涤纶独特的光物理特性的启发,我们首次合成了一种新型的吡啶取代的涤纶小分子(TERPy),它作为一种高选择性的探针,用于汞离子(Hg2 +)和硝基芳香炸药(如2,4,6-三硝基苯酚(TNP))的比色和荧光检测。TERPy在140 nM处表现出令人印象深刻的检测限(LOD),具有极高的结合常数(logK = 11.4),表明其具有显著的灵敏度和与Hg2+的强分子相互作用。加入Hg2+后的形态进化表明TERPy与Hg2+之间成功形成复合物。此外,EDTA在溶液和固态中都能使Hg2+从络合物中可逆解结,这使得它们未来的光电器件应用成为可能。此外,TERPy对TNP具有显著的选择性,检测限为360 nM,具有较强的分子亲和力,结合常数(logK)为0.92,具有较好的分析性能。
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引用次数: 0
Quantum Chemical Insights Into Tunable Charge Transfer and Singlet-Triplet Splitting in TADF Emitters. 量子化学洞察可调谐电荷转移和单重态-三重态分裂在TADF发射器。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 DOI: 10.1002/asia.70622
Nisha Job, Arka Pratim Ghosh, Kalishankar Bhattacharyya

Thermally activated delayed fluorescence (TADF) materials hold the key to next-generation optoelectronics by converting both singlet and triplet excitons into light via rapid reverse intersystem crossing (RISC). However, designing chromophores that simultaneously feature a small singlet-triplet gap (ΔEST), strong charge-transfer (CT) character, and high photoluminescence efficiency remains elusive, as conventional donor-acceptor scaffolds suffer from nonradiative losses. Here, we harness through-space charge transfer (TSCT) architectures, which spatially separate donor and acceptor units to suppress vibrational quenching and boost RISC, to overcome this trade-off. We pair an N-(4-methylphenyl)-1,8-naphthalimide acceptor with a suite of heteroatom-modified 9,9-dimethyl-9,10-dihydroacridine donors (D-A), including a dual-donor (D-A-D) analogue, and systematically tune electronic coupling and molecular rigidity. To evaluate the photophysical implications of these structural modifications, we performed quantum-chemical analyses of ground and excited-state parameters (S1, T1, ΔEST, ΔEHL), along with natural transition orbital and energy decomposition studies to probe the nature of electronic transitions. Spin-orbit coupling constants and ISC/RISC rate estimates were calculated to assess the excited-state mechanism, while electron-hole correlation metrics quantified the extent of charge separation. Together, these descriptors offer a comprehensive understanding of how donor identity, spatial arrangement, and conjugation control TADF behavior.

热激活延迟荧光(TADF)材料通过快速反向系统间交叉(RISC)将单线态和三重态激子转换为光,是下一代光电子学的关键。然而,由于传统的供体-受体支架遭受非辐射损失,设计同时具有小单重态-三重态间隙(ΔEST),强电荷转移(CT)特性和高光致发光效率的发色团仍然是难以实现的。在这里,我们利用通过空间电荷转移(TSCT)架构来克服这种权衡,该架构在空间上分离供体和受体单元以抑制振动淬火并增强RISC。我们将N-(4-甲基苯基)-1,8-萘酰亚胺受体与一套杂原子修饰的9,9-二甲基-9,10-二氢吖啶给体(D-A)配对,包括双给体(D-A- d)类似物,并系统地调整电子偶联和分子刚性。为了评估这些结构修饰的光物理意义,我们对基态和激发态参数进行了量子化学分析(S1, T1, ΔEST, ΔEHL),并进行了自然跃迁轨道和能量分解研究,以探索电子跃迁的本质。计算了自旋轨道耦合常数和ISC/RISC速率估计来评估激发态机制,而电子-空穴相关度量则量化了电荷分离的程度。总之,这些描述符提供了对供体身份、空间安排和共轭如何控制TADF行为的全面理解。
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引用次数: 0
Structure-Activity Relationships in Ru(II)-Protic-NHC Complexes: β- Versus γ-Substituent Effects on Formic Acid Dehydrogenation Performance. Ru(II)- protic - nhc配合物的构效关系:β-与γ-取代基对甲酸脱氢性能的影响
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-01 DOI: 10.1002/asia.70621
Ekta Yadav, Shambhu Nath, Achena Saha, Amrendra K Singh

We report the synthesis and catalytic evaluation of new Ru(II)-protic-NHC complexes featuring β-NH groups with either γ-NH (Ru8) or γ-NMe (Ru9) substituents. These compounds, along with previously reported Ru(II)-protic-NHC and their classical NHC analogues (Ru1-Ru7), provide a platform for systematically probing the influence of β- and γ-substituents on formic acid dehydrogenation (FADH). All complexes exhibited notable catalytic activity under both base-assisted, solvent-free conditions and in the ionic liquid 1-butyl-3-methylimidazolium acetate (BMIMOAc) without an external base. Among them, Ru1 excelled in the ionic liquid medium, achieving a remarkable turnover number (TON) of 65,000 and turnover frequency (TOF) of 4300 h-1 over 15 consecutive formic acid addition cycles. Mechanistic investigations, supported by NMR and control experiments, reveal that under base-assisted conditions, catalysis proceeds via a protic-NHC pathway, whereas in ionic-liquid mediated FADH, anionic-NHC intermediates dominate. Furthermore, the evolved H2/CO2 mixture was successfully applied for the hydrogenation of alkenes, and CO2 capture experiments confirmed the selective utilization of the generated gases. The presence of a β-NH moiety enhances the catalytic activity relative to its N-methylated analogue, suggesting a favorable role in facilitating the reaction pathway, whereas the γ-NH functionality exerts a detrimental effect compared to its corresponding γ-N-alkyl and γ-N-aryl substituted derivatives.

本文报道了以γ-NH (Ru8)或γ-NMe (Ru9)取代基为β- nhh基团的新型Ru(II)-质子- nhc配合物的合成和催化评价。这些化合物,连同先前报道的Ru(II)- proc -NHC及其经典NHC类似物(Ru1-Ru7),为系统地探索β-和γ-取代基对甲酸脱氢(FADH)的影响提供了一个平台。所有配合物在碱辅助、无溶剂条件下以及在无外源碱的离子液体1-丁基-3-甲基咪唑醋酸盐(BMIMOAc)中均表现出显著的催化活性。其中,Ru1在离子液体介质中表现优异,在连续15个甲酸加成循环中,其周转数(TON)达到65,000,周转率(TOF)达到4300 h-1。核磁共振和对照实验支持的机理研究表明,在碱辅助条件下,催化通过质子- nhc途径进行,而在离子-液体介导的FADH中,阴离子- nhc中间体占主导地位。此外,生成的H2/CO2混合物成功应用于烯烃的加氢,CO2捕集实验证实了生成气体的选择性利用。相对于其n -甲基化类似物,β-NH片段的存在提高了催化活性,表明它在促进反应途径中起着有利的作用,而与相应的γ- n -烷基和γ- n -芳基取代衍生物相比,γ-NH官能团的存在产生了不利的影响。
{"title":"Structure-Activity Relationships in Ru(II)-Protic-NHC Complexes: β- Versus γ-Substituent Effects on Formic Acid Dehydrogenation Performance.","authors":"Ekta Yadav, Shambhu Nath, Achena Saha, Amrendra K Singh","doi":"10.1002/asia.70621","DOIUrl":"https://doi.org/10.1002/asia.70621","url":null,"abstract":"<p><p>We report the synthesis and catalytic evaluation of new Ru(II)-protic-NHC complexes featuring β-NH groups with either γ-NH (Ru8) or γ-NMe (Ru9) substituents. These compounds, along with previously reported Ru(II)-protic-NHC and their classical NHC analogues (Ru1-Ru7), provide a platform for systematically probing the influence of β- and γ-substituents on formic acid dehydrogenation (FADH). All complexes exhibited notable catalytic activity under both base-assisted, solvent-free conditions and in the ionic liquid 1-butyl-3-methylimidazolium acetate (BMIMOAc) without an external base. Among them, Ru1 excelled in the ionic liquid medium, achieving a remarkable turnover number (TON) of 65,000 and turnover frequency (TOF) of 4300 h<sup>-1</sup> over 15 consecutive formic acid addition cycles. Mechanistic investigations, supported by NMR and control experiments, reveal that under base-assisted conditions, catalysis proceeds via a protic-NHC pathway, whereas in ionic-liquid mediated FADH, anionic-NHC intermediates dominate. Furthermore, the evolved H<sub>2</sub>/CO<sub>2</sub> mixture was successfully applied for the hydrogenation of alkenes, and CO<sub>2</sub> capture experiments confirmed the selective utilization of the generated gases. The presence of a β-NH moiety enhances the catalytic activity relative to its N-methylated analogue, suggesting a favorable role in facilitating the reaction pathway, whereas the γ-NH functionality exerts a detrimental effect compared to its corresponding γ-N-alkyl and γ-N-aryl substituted derivatives.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 3","pages":"e70621"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140408","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 Noise Effect on the Photoionization Cross-Section of Doped GaAs Quantum Dot 噪声对掺杂GaAs量子点光离截面影响的探讨。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-31 DOI: 10.1002/asia.70595
Bhaskar Bhakti, Manas Ghosh

The current study explores the effect of Gaussian white noise on the features of the photoionization cross-section (PCS) of GaAs quantum dot (QD) doped with Gaussian impurity. The PCS profiles have been analyzed as a function of the impinging photon energy when different physical parameters vary over a range. The overall outcomes of the study reveal subtle interplay between incident photon energy, applied noise, the mode of inclusion of noise, and the particular physical quantities undergoing variation. Furthermore, the strength and parity of the anharmonic potential present inside QD confinement also affect the PCS profiles. The study unveils noise-induced enhancement and depletion of PCS in comparison with the noise-free state and importance of mode of entry of noise on the features of the PCS plots. The findings could bear significance in the applications of QD-based opto-electronic devices.

本研究探讨高斯白噪声对掺杂高斯杂质的砷化镓量子点(QD)光离截面(PCS)特性的影响。分析了不同物理参数在一定范围内变化时,入射光子能谱随入射光子能量的变化规律。该研究的总体结果揭示了入射光子能量、应用噪声、噪声包含模式和发生变化的特定物理量之间微妙的相互作用。此外,存在于量子点约束内的非谐波电位的强度和宇称也会影响PCS的分布。通过与无噪声状态的比较,揭示了噪声引起的PCS增强和损耗,以及噪声进入方式对PCS图特征的重要性。研究结果对基于量子点的光电器件的应用具有重要意义。
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引用次数: 0
Recent Development on the Preparation Processes of Co-Free Ni-Rich Layered Oxide Cathode Materials 无钴富镍层状氧化物正极材料制备工艺研究进展。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-31 DOI: 10.1002/asia.70605
Jingzhuo Tang, Xiuhua Zhang, Kemei Pei, Zhengfei Chen

Lithium-ion batteries (LIBs) are the dominant technology for electrochemical energy storage. However, the surging demand for LIBs has intensified concerns over cobalt (Co) scarcity, ethical sourcing, and cost volatility. To overcome these challenges, Co-free Ni-rich layered cathode materials have attracted growing attention. This review provides a comprehensive overview of recent developments in their preparation processes and performance optimization. The dual role of Co in conventional cathodes is first clarified: Co mitigates Li/Ni cation disorder but also induces lattice distortion, oxygen release, and microcrack formation. Eliminating Co, however, aggravates Rich-Ni-related issues such as structural phase transitions and severe Li/Ni cation mixing, which compromise structural and electrochemical stability. Recent progress in addressing these challenges is summarized, focusing on composition regulation, surface engineering, and structural design strategies. Preparation methodologies are discussed in detail, including wet chemical approaches that enable precise control over morphology and composition control, and solid-state techniques that offer scalability for industrial application. Optimized Co-free Ni-rich layered materials exhibit enhanced capacity retention, structural integrity, and thermal stability. Finally, the review highlights future research directions toward simplified processes, synergistic multi-technology coupling, and data-driven design to promote the commercialization of Co-free Ni-rich layered oxide cathodes for electric vehicles and large-scale energy storage systems.

锂离子电池(LIBs)是电化学储能的主流技术。然而,lib需求的激增加剧了人们对钴(Co)稀缺、道德采购和成本波动的担忧。为了克服这些挑战,无钴富镍层状正极材料引起了越来越多的关注。本文综述了其制备工艺和性能优化方面的最新进展。首先阐明了Co在传统阴极中的双重作用:Co减轻Li/Ni阳离子紊乱,但也诱导晶格畸变、氧释放和微裂纹形成。然而,去除Co会加剧富镍相关的问题,如结构相变和严重的Li/Ni阳离子混合,从而损害结构和电化学稳定性。总结了解决这些挑战的最新进展,重点是成分调节,表面工程和结构设计策略。详细讨论了制备方法,包括能够精确控制形态和成分控制的湿化学方法,以及为工业应用提供可扩展性的固态技术。优化后的无钴富镍层状材料表现出增强的容量保留、结构完整性和热稳定性。最后,综述强调了未来的研究方向,即简化工艺,协同多技术耦合和数据驱动设计,以促进电动汽车和大型储能系统的无钴富镍层状氧化物阴极的商业化。
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引用次数: 0
Prediction of Negative Thermal Expansion in 2D-Materials by Multistep Machine Learning Using Structural Descriptors 利用结构描述符的多步机器学习预测二维材料的负热膨胀。
IF 3.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-31 DOI: 10.1002/asia.70604
Arko Mohari, Soumya Mondal, Debashis Sing Mura, Ayan Datta

The discovery of new negative thermal expansion (NTE) metamaterials can be substantially difficult in experiments and computationally expensive in theoretical investigations. In this study, a multistep machine learning (ML) approach was employed to predict NTE maxima (αmax) and thermal expansion coefficient (TEC) in 2D materials. Our predicted target attributes show high correlation with first-principles calculations within quasi-harmonic approximation (QHA). The key idea is to take structural and experimentally tunable features as input variables, which can predict NTE efficiently. Out of the 234 investigated 2D materials, 194 of them can be labeled as NTE materials, as they show NTE within the considered temperature range, T = 0-1000 K. Blind tests were performed using a set of popular materials selected from the 2DMatPedia database to validate the robustness of the model. This work presents a systematic approach toward the rapid screening and prediction of thermal expansion. The identified important features provide guidance for the future design of new 2D NTE materials.

新的负热膨胀(NTE)超材料的发现在实验中是非常困难的,在理论研究中计算成本很高。在这项研究中,采用多步机器学习(ML)方法来预测二维材料的NTE最大值(αmax)和热膨胀系数(TEC)。我们预测的目标属性与准调和近似(QHA)中的第一性原理计算结果高度相关。关键思想是采用结构特征和实验可调特征作为输入变量,可以有效地预测NTE。在研究的234种2D材料中,有194种可以标记为NTE材料,因为它们在考虑的温度范围内(T = 0-1000 K)显示NTE。使用从2DMatPedia数据库中选择的一组流行材料进行盲测,以验证模型的鲁棒性。这项工作为快速筛选和预测热膨胀提供了一种系统的方法。确定的重要特征为新的二维NTE材料的未来设计提供了指导。
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引用次数: 0
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Chemistry - An Asian Journal
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