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30 years of AI for electrocatalysis: Where we are and what’s next? 人工智能电催化30年：我们在哪里，下一步是什么？

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-12-17 DOI: 10.1016/j.esci.2025.100515

Haotian Chen , Enno Kätelhön , Yuanyuan Lu , Jun Cheng , Zhong-Qun Tian , Richard G. Compton

Artificial Intelligence (AI) has evolved over the past three decades from the initial pioneering stage to become a transformative force in electrocatalytic research yet is far from realizing its full potential. This review traces foundational applications of AI to electrocatalysis in the 1990s to highlight the integration of AI into the full catalyst development workflow in the last five years, from material design and synthesis to characterization and performance evaluation, and ultimately to knowledge extraction. Emphasis is placed on critical but often partially recognized or neglected bottlenecks: the scale gap between atomistic simulations and macroscopic performance, inverse electrocatalyst design, physical consistency and interpretability of machine learning models, automated experiments, and the scarcity of high-quality, well validated experimental data. Cutting edge solutions such as exascale computing, machine learning interatomic potentials (MLIPs), physics-informed machine learning (PIML), generative models (variational autoencoders, diffusion models, and large language models), and FAIR-compliant data are discussed. This review highlights that the progress of AI for electrocatalysis is inherently data-centric, driven by advances in data-quality, FAIR-compliant infrastructure, and data-driven workflows that connect experiment, simulations, and machine learning. Beyond technical perspectives, this review also emphasizes the importance of interdisciplinary collaboration, industrial relevance, and cautions in respect of hyping. By identifying challenges and highlighting emerging breakthroughs, this work offers a roadmap for advancing AI-driven electrocatalysis towards more predictive, interpretable, and scalable discovery.

人工智能（AI）在过去三十年中从最初的先驱阶段发展成为电催化研究的变革力量，但远未充分发挥其潜力。本文回顾了20世纪90年代人工智能在电催化领域的基础应用，重点介绍了过去五年人工智能在催化剂开发工作流程中的整合，从材料设计和合成到表征和性能评估，最终到知识提取。重点放在关键但经常被部分认识或忽视的瓶颈上：原子模拟和宏观性能之间的尺度差距，反电催化剂设计，机器学习模型的物理一致性和可解释性，自动化实验，以及高质量，良好验证的实验数据的稀缺性。讨论了诸如百亿亿次计算、机器学习原子间势（MLIPs）、物理信息机器学习（PIML）、生成模型（变分自编码器、扩散模型和大型语言模型）和fair兼容数据等前沿解决方案。这篇综述强调了人工智能在电催化方面的进展本质上是以数据为中心的，这是由数据质量、符合fair标准的基础设施以及连接实验、模拟和机器学习的数据驱动工作流程的进步所驱动的。除了技术角度，这篇综述还强调了跨学科合作、工业相关性的重要性，并在炒作方面提出了警告。通过识别挑战和突出新兴突破，这项工作为推动人工智能驱动的电催化向更具预测性、可解释性和可扩展性的发现方向发展提供了路线图。

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引用次数: 0

High-entropy alloys for hydrogen storage, separation, and detection: Recent progress and prospects 用于储氢、分离和检测的高熵合金：最新进展与展望

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-11-28 DOI: 10.1016/j.esci.2025.100506

Jiaxi Liu , Pengru Huang , Yongpeng Xia , Yanping Liu , Yumei Luo , Huanzhi Zhang , Yongjin Zou , Hailiang Chu , Gaixia Zhang , Shuhui Sun , Sergey P. Verevkin , Sergey V. Vostrikov , Lixian Sun , Fen Xu , Zongwen Liu , Hongge Pan

As a pivotal clean energy carrier with promising efficiency, environmental friendliness, and sustainability, hydrogen stands at the forefront of the global energy technology revolution. However, achieving the efficient storage, easy separation, and trace detection of hydrogen remain critical challenges. High-entropy alloys (HEAs) have garnered attention because of their remarkable attributes, including high stability, single-phase reversibility, and a wide tunable range of composition and electronic structure. Commencing with a succinct background overview, we explore the pivotal role of theoretical methods in designing the phase structure and ensuring the stability of HEAs, focusing especially on diverse element types and contents. We then present a summary of prevalent methods for preparing HEAs, followed by a detailed examination of recent advances in their hydrogen-related properties, encompassing hydrogen storage, separation, and detection. Finally, we look at the existing challenges and offer perspectives on the trajectory of future research and applications in this promising technological domain.

氢作为一种重要的清洁能源载体，具有高效、环保和可持续性等特点，站在全球能源技术革命的前沿。然而，实现氢的高效储存，易于分离和痕量检测仍然是关键的挑战。高熵合金（HEAs）因其高稳定性、单相可逆性、广泛的成分和电子结构可调范围等特点而备受关注。从简单的背景概述开始，我们探讨了理论方法在设计相结构和确保HEAs稳定性方面的关键作用，特别是关注不同元素类型和含量。然后，我们总结了制备HEAs的流行方法，然后详细研究了HEAs的氢相关特性的最新进展，包括氢的储存、分离和检测。最后，我们展望了现有的挑战，并对这一前景广阔的技术领域的未来研究和应用轨迹提出了展望。

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引用次数: 0

Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion 串联电催化锂多硫化物转化的调节下轨带

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-11-11 DOI: 10.1016/j.esci.2025.100497

Pan Zeng , Wanhai Zhou , Bin Su , Yinqi Hu , ChengWei Du , Xiaoqin Li , Cheng Yuan , Genlin Liu , Xiaofeng Zhao , Wei Luo , Rajeev Ahuja , Qingyuan Wang , Dongliang Chao , Liang Zhang

Catalytic conversion of lithium polysulfides (LiPSs) is a promising avenue to suppress the shuttle effect and enhance the redox kinetics of lithium–sulfur (Li–S) batteries. However, the consecutive multiple LiPSs redox reactions make the activity prediction of electrocatalysts elusive. Herein, we propose a lower Hubbard band (LHB) descriptor to regulate tandem electrocatalytic LiPSs conversion for fast and robust Li–S batteries. Combined with theoretical calculations, the catalytic activity is jointly determined by the balance between LHB center position (Ɛ_LHB) and LHB width (ꞷ_LHB). As a proof of concept, Fe₃O₄@FeP shows a balance of possessing a close Ɛ_LHB to the Fermi level and a wide ꞷ_LHB simultaneously. An accelerated tandem electrocatalytic LiPSs conversion is achieved, where a close Ɛ_LHB to Fermi level (with Fe₃O₄ as the active center) benefits the adsorption of long-chain LiPSs and catalyzes S₈-to-Li₂S₄ process, while a wide ꞷ_LHB (with FeP as the active center) subsequently contributes to catalyze the Li₂S₄-to-Li₂S reaction. Consequently, the elaborate Li–S batteries deliver outstanding cycle stability over 1000 cycles and superior rate performance over 10C. Further, the constructed Ah-scale pouch cell delivers notable energy density of 360.6 Wh kg⁻¹. This work demonstrates the great promise of LHB regulation strategy for designing high-efficient electrocatalysts for Li–S batteries and beyond.

多硫化物锂（LiPSs）的催化转化是抑制穿梭效应和提高锂硫电池氧化还原动力学的一种很有前途的途径。然而，连续的多个LiPSs氧化还原反应使得电催化剂的活性难以预测。在此，我们提出了一个低哈伯德带（LHB）描述子来调节串联电催化lips转化，以实现快速和坚固的Li-S电池。结合理论计算，催化活性由LHB中心位置（ƐLHB）和LHB宽度（ꞷLHB）之间的平衡共同决定。作为概念证明，Fe3O4@FeP显示了同时拥有接近ƐLHB的费米能级和宽ꞷ的LHB的平衡。实现了一个加速的串联电催化LiPSs转化，其中接近ƐLHB费米能级（以Fe3O4为活性中心）有利于长链LiPSs的吸附并催化s8到li2s4的过程，而宽ꞷLHB（以FeP为活性中心）随后有助于催化li2s4到li2s的反应。因此，精心制作的Li-S电池在1000次循环以上提供出色的循环稳定性，在10C以上提供卓越的倍率性能。此外，构建的ah级袋状电池提供了360.6 Wh kg−1的显著能量密度。这项工作证明了LHB调节策略在设计Li-S电池及其他领域的高效电催化剂方面的巨大前景。

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引用次数: 0

Site-specific stabilizing effect of single atoms on spinel oxides for acidic oxygen evolution 单原子对尖晶石氧化物酸性析氧的定点稳定作用

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-11-01 DOI: 10.1016/j.esci.2025.100402

Zhirong Zhang , Peiyu Ma , Chuanyi Jia , Wenting Gao , Mingkai Liu , Kwun Nam Hui , Ming Zuo , Shiming Zhou , Jie Zeng

Developing efficient and economical non-precious metal electrocatalysts for acidic oxygen evolution reaction (OER) is crucial for proton exchange membrane water electrolyzers (PEMWE). Spinel oxides are considered promising non-precious acidic OER catalysts due to their excellent activities. However, the structure dissolution of spinel oxides in acidic conditions severely limits their applications in PEMWE. Introducing acid-resistant heteroatoms into spinel oxides is an available strategy to enhance their stability. Herein, by anchoring Ir single atoms at different sites of spinel oxide Co₃O₄, we demonstrated that the stabilizing effect strongly depends on the single-atom anchoring site. Electrochemical measurements and in situ spectroscopic characterization revealed that the Ir single atoms anchored at lattice sites significantly enhanced the stability of Co₃O₄ during acidic OER in comparison with ones at three-fold hollow sites. The long-term durability test showed that the Ir single atoms at lattice sites stabilized Co₃O₄ during a 200 h continuous operation at a current density of 10 mA cm⁻². Moreover, the resultant PEMWE device fabricated by the catalyst achieved a stability time of about 60 h at a current density of 1 A cm⁻². Mechanistic studies revealed that Ir single atoms at lattice sites enhanced the covalency between Co and O atoms, thereby suppressing their migration and improving the stability of spinel oxides. The discovery of the site-specific stabilizing effect of single atoms provides essential guidance for the rational design of highly stable electrocatalysts for PEMWE.

开发高效、经济的非贵金属酸性析氧电催化剂是质子交换膜水电解槽（PEMWE）发展的关键。尖晶石氧化物因其优异的活性被认为是很有前途的非贵重酸性OER催化剂。然而，尖晶石氧化物在酸性条件下的结构溶解严重限制了其在PEMWE中的应用。在尖晶石氧化物中引入耐酸杂原子是提高其稳定性的一种有效策略。本文通过将Ir单原子锚定在尖晶石氧化物Co3O4的不同位点，证明了稳定效果强烈依赖于单原子锚定位点。电化学测量和原位光谱表征表明，在酸性OER中，固定在晶格位置的Ir单原子比固定在三层空心位置的Ir单原子显著提高了Co3O4的稳定性。长期耐久性测试表明，在10 mA cm−2的电流密度下，晶格位置的Ir单原子在200 h的连续工作中稳定了Co3O4。此外，该催化剂制备的PEMWE器件在电流密度为1 a cm−2时的稳定时间约为60 h。机制研究表明，晶格位置的Ir单原子增强了Co和O原子之间的共价，从而抑制了Co和O原子的迁移，提高了尖晶石氧化物的稳定性。单原子的定点稳定效应的发现，为合理设计高稳定性的PEMWE电催化剂提供了重要的指导。

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引用次数: 0

Design of dual-electrode interfacial kinetics regulator for long-lasting Ah-level zinc-iodine batteries 长效ah级锌碘电池双电极界面动力学调节器的设计

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-11-01 DOI: 10.1016/j.esci.2025.100455

Xueting Hu , Guojun Lai , Yangyang Liu , Peng Zhou , Bingan Lu , Zeinhom M. El-Bahy , Manal S. Ebaid , Lina Chen , Jiang Zhou

Zinc-iodine (Zn–I₂) batteries hold great promise for large-scale applications, yet their practical deployment is constrained by uncontrollable iodine conversion, polyiodide shuttling, and unpredictable zinc (Zn) depositional morphology. Furthermore, the mismatched kinetics of its interfacial reactions demand significant attention. Herein, we introduce a betaine (Bet) additive as a dual-electrode interfacial regulator to synergistically address the challenges faced at both the anode and cathode interface. Specifically, the hydrophilic group (–COO) of Bet preferentially adsorbs on the Zn anode surface, modulating Zn²⁺ solvation and electrodeposition dynamics to enable highly uniform Zn plating, extending the Zn–Zn symmetric cell lifespan beyond 7000 h at 1 mA cm⁻². Moreover, Bet's lipophilic group (–N–R₃) interacts with polyiodides, suppressing their migration and accelerating iodine redox kinetics, thereby mitigating cathodic side reactions. Consequently, Zn–I₂ full-cell demonstrates exceptional cycle life, maintaining capacity with an ultralow decay rate of 0.007‰ per cycle over 15,500 cycles at 10 mA cm⁻². Furthermore, an Ah-level pouch cell of ∼1.15 Ah can deliver a competitive capacity retention of 92.1% after 600 cycles, highlighting the scalability of this approach. This cost-effective and efficient interfacial modulation strategy offers a new perspective for realizing long-cycle Zn–I₂ batteries and advancing their practical applications.

锌-碘（Zn - i2）电池具有大规模应用的巨大前景，但其实际部署受到不可控的碘转化、多碘化物穿梭和不可预测的锌（Zn）沉积形态的限制。此外，其界面反应的不匹配动力学值得重视。在此，我们引入甜菜碱（Bet）添加剂作为双电极界面调节剂，以协同解决阳极和阴极界面面临的挑战。具体来说，Bet的亲水性基团（-COO）优先吸附在Zn阳极表面，调节Zn2+的溶剂化和电沉积动力学，实现高度均匀的Zn电镀，延长Zn - Zn对称电池在1 mA cm - 2下的寿命超过7000小时。此外，Bet的亲脂基团（-N-R3）与多碘化物相互作用，抑制它们的迁移并加速碘氧化还原动力学，从而减轻阴极副反应。因此，锌- i2全电池表现出优异的循环寿命，在10 mA cm - 2下，在15,500次循环中，每循环保持0.007‰的超低衰减率。此外，约1.15 Ah的Ah级袋状电池在600次循环后可提供92.1%的竞争容量保留，突出了该方法的可扩展性。这种经济高效的界面调制策略为实现长周期锌- i2电池和推进其实际应用提供了新的前景。

{"title":"Design of dual-electrode interfacial kinetics regulator for long-lasting Ah-level zinc-iodine batteries","authors":"Xueting Hu , Guojun Lai , Yangyang Liu , Peng Zhou , Bingan Lu , Zeinhom M. El-Bahy , Manal S. Ebaid , Lina Chen , Jiang Zhou","doi":"10.1016/j.esci.2025.100455","DOIUrl":"10.1016/j.esci.2025.100455","url":null,"abstract":"<div><div>Zinc-iodine (Zn–I<sub>2</sub>) batteries hold great promise for large-scale applications, yet their practical deployment is constrained by uncontrollable iodine conversion, polyiodide shuttling, and unpredictable zinc (Zn) depositional morphology. Furthermore, the mismatched kinetics of its interfacial reactions demand significant attention. Herein, we introduce a betaine (Bet) additive as a dual-electrode interfacial regulator to synergistically address the challenges faced at both the anode and cathode interface. Specifically, the hydrophilic group (–COO) of Bet preferentially adsorbs on the Zn anode surface, modulating Zn<sup>2+</sup> solvation and electrodeposition dynamics to enable highly uniform Zn plating, extending the Zn–Zn symmetric cell lifespan beyond 7000 h at 1 mA cm<sup>−2</sup>. Moreover, Bet's lipophilic group (–N–R<sub>3</sub>) interacts with polyiodides, suppressing their migration and accelerating iodine redox kinetics, thereby mitigating cathodic side reactions. Consequently, Zn–I<sub>2</sub> full-cell demonstrates exceptional cycle life, maintaining capacity with an ultralow decay rate of 0.007‰ per cycle over 15,500 cycles at 10 mA cm<sup>−2</sup>. Furthermore, an Ah-level pouch cell of ∼1.15 Ah can deliver a competitive capacity retention of 92.1% after 600 cycles, highlighting the scalability of this approach. This cost-effective and efficient interfacial modulation strategy offers a new perspective for realizing long-cycle Zn–I<sub>2</sub> batteries and advancing their practical applications.</div></div>","PeriodicalId":100489,"journal":{"name":"eScience","volume":"5 6","pages":"Article 100455"},"PeriodicalIF":36.6,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nonequilibrium carriers trigger hydrogen spillover for the highly efficient semihydrogenation of alkynes under ambient conditions 非平衡载流子引发氢溢出，在环境条件下实现了高效的炔烃半加氢反应

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-10-09 DOI: 10.1016/j.esci.2025.100481

Aonan Zhu , Ning Zhao , Yue Mao , Ling Yang , Ji Qi , Taghrid S. Alomar , Najla AlMasoud , Wei Xie

Facile reactant dissociation and weakly bound intermediates are essential for achieving both efficient and selective catalysis. However, these two factors are inherently interconnected, making their simultaneous optimization particularly challenging. Herein, we propose a decoupling strategy to circumvent this limitation and demonstrate it using a novel antenna-reactor catalyst constructed with single atom and plasmonic nanoparticles. By combining in situ surface-enhanced Raman spectroscopy with density functional theory calculations, we reveal that nonequilibrium carriers significantly enhance hydrogen dissociation at Pd single-atom sites. Subsequently, these active hydrogen atoms spillover to adjacent Au surfaces, facilitating more favorable alkyne hydrogenation and alkene desorption processes. Consequently, the Pd SAC-Au photocatalyst exhibits remarkable catalytic performance, achieving a turnover frequency value of 3964 mol_C₌_C

{mol}_{Pd}^{- 1}

h⁻¹ and demonstrating 99.99% conversion of phenylacetylene with 90% selectivity toward styrene under mild reaction conditions (298 K, 101.3 kPa). This approach offers a novel pathway to overcome traditional catalytic trade-off, highlighting the potential for designing high-performance single-atom catalysts for chemical reactions.

容易的反应物解离和弱结合的中间体是实现高效和选择性催化的必要条件。然而，这两个因素本质上是相互关联的，使得它们的同时优化特别具有挑战性。在此，我们提出了一种解耦策略来绕过这一限制，并使用一种由单原子和等离子体纳米粒子构成的新型天线反应器催化剂来证明它。通过将原位表面增强拉曼光谱与密度泛函理论计算相结合，我们发现非平衡载流子显著增强了Pd单原子位点的氢解离。随后，这些活性氢原子溢出到相邻的金表面，促进更有利的炔加氢和烯烃脱附过程。因此，Pd - SAC-Au光催化剂表现出优异的催化性能，在温和的反应条件下（298 K, 101.3 kPa），转换频率值为3964 molC=C molPd−1 h−1，苯乙炔转化率为99.99%，苯乙烯选择性为90%。这种方法为克服传统的催化权衡提供了一种新的途径，突出了设计用于化学反应的高性能单原子催化剂的潜力。

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引用次数: 0

Bioinspired triboelectric-driven multisensory framework with autonomous cross-modal adaptation 具有自主跨模态适应的仿生摩擦电驱动多感官框架

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-10-09 DOI: 10.1016/j.esci.2025.100482

Yao Xiong , Yang Liu , Jiahong Yang , Mingxia Chen , Zhong Lin Wang , Qijun Sun

The human multisensory neural network supports advanced cognitive functions through cross-modal integration, recognition, and imagination by synergistically processing visual, tactile, auditory, olfactory, and gustatory stimuli. This biological mechanism generates comprehensive environmental representations through dynamic sensory interactions rather than isolated processing. In this study, a bioinspired multisensory framework is developed, integrating triboelectric sensors with artificial vision, tactile receptors, auditory interfaces, and simulated olfactory/gustatory modules. The system employs a distributed multisensory framework for biomimetic hierarchical processing of multimodal data perception, storage, and fusion. Through cross-modal learning, the system establishes effective associations among different sensory inputs, achieving 97.12% accuracy in tactile-visual recognition and 94.62% accuracy in auditory-visual-olfactory-gustatory reconfiguration. Beyond empirical learning, the framework also demonstrates non-empirical human-like cognitive functions, such as association, inference, and creative pattern generation. The proposed multisensory cross-modal system establishes a versatile framework with significant technological advantages of energy-efficient cognition, adaptive processing, and cognitive scalability. The bioinspired cross-modal reconfiguration combining with triboelectric sensing provides technical innovation and methodological impact to establishing new paradigm for energy-autonomy robotic perception.

人类多感觉神经网络通过协同处理视觉、触觉、听觉、嗅觉和味觉刺激，通过跨模态整合、识别和想象来支持高级认知功能。这种生物机制通过动态的感官互动而不是孤立的处理产生全面的环境表征。在这项研究中，开发了一个生物启发的多感官框架，将摩擦电传感器与人工视觉、触觉受体、听觉接口和模拟嗅觉/味觉模块集成在一起。该系统采用分布式多感官框架，对多模态数据感知、存储和融合进行仿生分层处理。通过跨模态学习，系统在不同的感官输入之间建立有效的关联，触觉-视觉识别的准确率达到97.12%，听觉-视觉-嗅觉-味觉重构的准确率达到94.62%。除了经验学习之外，该框架还展示了非经验的类人认知功能，如联想、推理和创造性模式生成。所提出的多感官跨模态系统建立了一个具有节能认知、自适应加工和认知可扩展性等显著技术优势的通用框架。结合摩擦电传感的仿生跨模态重构为建立能量自主机器人感知新范式提供了技术创新和方法上的影响。

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引用次数: 0

Two-dimensional polymeric metal phthalocyanines with anion fluxing and Li-ion-conducting properties for lithium metal full batteries 具有阴离子通量和锂离子导电性能的二维聚合物金属酞菁用于锂金属电池

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-10-01 DOI: 10.1016/j.esci.2025.100480

Jun Su Kim , Yoonbin Kim , Sang Ha Baek , Yonggoon Jeon , Suhwan Kim , Won Il Kim , Dong Wook Kim , Hongdae Lee , Shengyang Huang , Hyun Chul Kim , Jeongyeon Lee , Yong Min Lee , Atsuo Yamada , Jungwon Park , Ho Seok Park

Herein, we report the molecular engineering of anion-fluxing polymeric metal phthalocyanines (MTPs) by controlling the types of metal centers and incorporating lithiophilic linkers to achieve ultrastable Li metal batteries. Spectroscopic characterization, cryogenic transmission electron microscopy, and computational simulations demonstrate that the Co–N₄ sites of Co in the incorporated MTP (CoTP) facilitate the local accumulation and directional flux of TFSI anions, inducing the formation of uniform, dense LiF-rich solid electrolyte interphases. As a result of this interfacial chemistry, symmetric cells with CoTP@CC–Li exhibited outstanding cycling stability, exceeding 2500 h at 1 mA cm⁻² and 1 mAh cm⁻². CoTP@CC–Li||LiFePO₄ full cells operated stably for over 600 cycles under fast charge/discharge conditions, with a high-mass-loading cathode of 20 mg cm⁻². CoTP@CC–Li||LiFePO₄ pouch cells demonstrated stable cyclability under demanding practical conditions, including a low N/P ratio of 2.5, high cathode mass loading (23.53 mg cm⁻²), and lean electrolyte usage (5 g Ah⁻¹). Furthermore, CoTP@CC-enabled anode-free full cells achieved exceptional stability over 500 cycles, even under stringent conditions (NCM811 mass loading of 20 mg cm⁻² and lean electrolyte usage of 3 g Ah⁻¹). These results highlight the effectiveness of the anion-flux interfacial engineering strategy for enabling stable and reversible Li deposition under demanding conditions.

本文报道了通过控制金属中心的类型和加入亲锂连接剂来实现阴离子通量聚合金属酞菁（MTPs）的分子工程，以实现超稳定的锂金属电池。光谱表征、低温透射电镜和计算模拟表明，Co在掺杂MTP （CoTP）中的Co - n4位点促进了TFSI阴离子的局部积累和定向通量，诱导形成均匀、致密的富liff固体电解质界面。由于这种界面化学，含有CoTP@CC -Li的对称电池表现出出色的循环稳定性，在1ma cm - 2和1mah cm - 2下超过2500小时。CoTP@CC -Li ||LiFePO4全电池在快速充放电条件下稳定运行超过600次，阴极质量负载为20 mg cm−2。CoTP@CC -Li ||LiFePO4袋电池在苛刻的实际条件下表现出稳定的可循环性，包括低N/P比2.5，高阴极质量负载（23.53 mg cm−2）和低电解质使用量（5 g Ah−1）。此外，CoTP@CC-enabled无阳极全电池即使在严格的条件下（NCM811质量负载为20 mg cm - 2，贫电解质使用量为3 g Ah - 1），也能在500次循环中实现卓越的稳定性。这些结果强调了阴离子通量界面工程策略在苛刻条件下实现稳定可逆锂沉积的有效性。

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引用次数: 0

Crystallization modulation in perovskite light-emitting diodes 钙钛矿发光二极管的结晶调制

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-09-29 DOI: 10.1016/j.esci.2025.100478

Aqiang Liu , Jifeng Yuan , Yongge Yang , Hong Lian , Yuwei Guo , Xuyong Yang , Wojciech Pisula , Shuanglong Wang

Recent developments in perovskite light-emitting diodes (PeLEDs) have been driven by strategies for modulating crystallization that precisely control nucleation, growth, and crystal structures. This review provides a multi-scale perspective on perovskite crystallization by integrating knowledge-driven theories with data-driven insights to propel the development of PeLEDs. We first outline classical nucleation and growth models, establishing the theoretical foundations of crystallization dynamics. We then examine state-of-the-art in situ characterization techniques, highlighting their unparalleled capacity to resolve spatiotemporal crystallization processes. A systematic discussion follows on the critical role of crystallization modulation, including film morphology tuning, crystal structure control, and preferred orientation management—three key factors for optimizing optoelectronic properties. Finally, we explore persistent challenges and emerging opportunities in crystallization design. By bridging theoretical frameworks with experimental advancements, this work aims to refine crystallization control for high-performance and stable PeLEDs.

钙钛矿发光二极管（PeLEDs）的最新发展是由精确控制成核、生长和晶体结构的调制结晶策略驱动的。本文通过将知识驱动的理论与数据驱动的见解相结合，为钙钛矿结晶的发展提供了一个多尺度的视角。我们首先概述了经典的成核和生长模型，建立了结晶动力学的理论基础。然后，我们研究了最先进的原位表征技术，突出了其无与伦比的解决时空结晶过程的能力。系统地讨论了结晶调制的关键作用，包括薄膜形态调谐、晶体结构控制和优选取向管理，这是优化光电性能的三个关键因素。最后，我们探讨了结晶设计中持续存在的挑战和新出现的机遇。通过将理论框架与实验进展相结合，这项工作旨在改进高性能和稳定的ped的结晶控制。

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引用次数: 0

Multi-rare-earth alloy nanoparticles from binary to septenary for electrocatalytic semi-hydrogenation of acetylene 用于乙炔电催化半加氢的二元至七元稀土合金纳米颗粒

IF 36.6 Q1 ELECTROCHEMISTRY

eScience

Pub Date : 2025-09-23 DOI: 10.1016/j.esci.2025.100477

Cheng Yang , Huawei Li , Senyao Meng , Yaqin Hou , Ping Wang , Jiasai Yao , Jiarui Yang , Zechao Zhuang , Tianbao Zhang , Rui Tan , Dingsheng Wang , Zhenxing Li

The controllable synthesis of palladium-based multi-rare-earth alloy nanomaterials via chemical methods poses a considerable challenge, owing to the low reduction potential and high oxophilicity of rare earth (RE) elements. Herein, a series of Pd-RE alloy nanoparticles, from binary to septenary alloy, is newly designed and synthesized through the single atom-enhanced chemical potential method. This synthetic strategy utilizes a single atom to effectively enhance the chemical potential of a rare earth atom, which thermodynamically favors the synthesis of a Pd-RE alloy. Using this general chemical synthesis method, we successfully synthesized 22 kinds of Pd-RE alloy nanoparticles, including 4 kinds of Pd-RE high-entropy alloy nanoparticles. The ErPd₃ catalyst demonstrated outstanding electrocatalytic performance in acetylene hydrogenation: electron-enriched Pd sites facilitated acetylene adsorption and activation, while the incorporated Er effectively suppressed the competing hydrogen evolution reaction, thereby significantly enhancing the utilization efficiency of H∗. This work establishes a general strategy for designing Pd-RE alloy nanomaterials.

由于稀土元素的低还原电位和高亲氧性，通过化学方法可控合成钯基多稀土合金纳米材料面临相当大的挑战。本文采用单原子增强化学势法，设计并合成了从二元合金到七元合金的一系列Pd-RE合金纳米颗粒。该合成策略利用单个原子有效地增强稀土原子的化学势，这在热力学上有利于Pd-RE合金的合成。利用这种通用的化学合成方法，我们成功地合成了22种Pd-RE合金纳米颗粒，其中包括4种Pd-RE高熵合金纳米颗粒。ErPd3催化剂在乙炔加氢过程中表现出优异的电催化性能：富含电子的Pd位点促进了乙炔的吸附和活化，而加入的Er有效地抑制了竞争性析氢反应，从而显著提高了H *的利用效率。本研究为钯稀土合金纳米材料的设计提供了一个总体思路。

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