Journal of Energy Chemistry最新文献_第2页

Tuning oxygen reduction through the sulfonate spatial position at Fe-N-C/ionomer/water interface: a proximal configuration enhances activity rather than poisons 通过Fe-N-C/离聚体/水界面上的磺酸盐空间位置调节氧还原：近端配置增强活性而不是毒性

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2025-12-27 DOI: 10.1016/j.jechem.2025.12.038

Qiong Xiang , Haiming Li , Zhuoyang Xie , Renqin Yu , Shangkun Jiang , Jin Liu , Shengyao Lv , Xia Chen , Xun Huang , Jiawei Liu , Li Li , Zidong Wei

The spatial arrangement of the sulfonate (–SO₃) group at the Fe-N-C/ionomer/water interface plays a pivotal role in governing the oxygen reduction reaction (ORR) activity. Using density functional theory and ab initio molecular dynamics simulations, we elucidate how the positioning of the –SO₃ group modulates interfacial charge transfer, the electric double layer, and ORR mechanisms. In the proximal configuration, where the –SO₃ group is located within the Helmholtz Plane (HP), strong Fe-N-C/electrolyte charge transfers occur, leading to enhanced interfacial electric field polarization and flexible hydrogen bond (H-bond) networks. This configuration balances proton transfer and solvent reorganization during the ORR, making O protonation the rate-determining step (RDS) with an energy barrier of 0.29 eV. In contrast, in the distal configuration, where the –SO₃ group is situated outside the HP, rigid H-bond architectures are stabilized, resulting in OOH protonation as the RDS with an increased RDS barrier of 0.55 eV. Microkinetic simulations confirm that the proximal configuration achieves a 60 mV higher half-wave potential (1.07 V) compared to the distal configuration, along with near-Pt Tafel slopes (26.05 mV dec⁻¹). This study elucidates that the proximal ionomer does not poison Fe-N-C catalysts, unlike Pt-based systems. It actually improves ORR activity via two synergistic effects: the generation of an interfacial electric field and the formation of a flexible H-bond network. This unique synergy significantly enhances the three-phase interface in carbon-based catalysts.

硫酸盐（-SO3）在Fe-N-C/离聚体/水界面上的空间排列对氧还原反应（ORR）活性起关键作用。利用密度泛函理论和从头算分子动力学模拟，我们阐明了-SO3基团的位置如何调节界面电荷转移、双电层和ORR机制。在近端构型中，-SO3基团位于亥姆霍兹平面（HP）内，Fe-N-C/电解质发生强烈的电荷转移，导致界面电场极化增强和柔性氢键（h -键）网络。这种构型平衡了质子转移和溶剂重组，使O质子化成为具有0.29 eV能垒的速率决定步骤（RDS）。相反，在远端构型中，-SO3基团位于HP外，刚性氢键结构稳定，导致OOH质子化成为RDS， RDS势垒增加到0.55 eV。微动力学模拟证实，与远端配置相比，近端配置的半波电位（1.07 V）高60 mV，近pt Tafel斜率（26.05 mV dec−1）也高。本研究表明，与基于pt的体系不同，近端离聚体不会毒害Fe-N-C催化剂。它实际上通过两种协同效应来提高ORR活性：产生界面电场和形成柔性氢键网络。这种独特的协同作用显著增强了碳基催化剂的三相界面。

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引用次数: 0

Degradation mechanisms of composite cathodes in argyrodite-based all-solid-state batteries 银矾基全固态电池复合阴极降解机理研究

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2025-12-30 DOI: 10.1016/j.jechem.2025.12.043

Chanyou Chung , Jangwhan Seok , Subin Ahn , Subin Heo , Won-Sub Yoon

All-solid-state batteries (ASSBs), which replace flammable liquid electrolytes with inorganic solid electrolytes (SEs), have attracted considerable attention as safer and higher-energy storage technologies. Among various candidates, sulfide-based SEs such as argyrodite-type Li₆PS₅Cl combine high ionic conductivity with excellent processability, facilitating the fabrication of dense and well-integrated composite cathodes. Nevertheless, the electrochemical performance of ASSBs remains largely constrained by interfacial and structural degradation occurring within the composite cathode. Understanding the degradation phenomena at the interface between the SE and the cathode active material is thus essential to improving the electrochemical performance and cycle life of these systems. Specifically, these degradation pathways can be broadly divided into (electro)chemical mechanisms—such as electrochemical decomposition of SE, transition-metal dissolution, oxygen-involving interfacial reactions, and surface reconstruction—and mechanical mechanisms, including particle cracking and interfacial contact loss driven by anisotropic stress and volume fluctuations. Acting synergistically, these processes reduce Li⁺ mobility, increase interfacial impedance, and cause irreversible capacity loss. In this review, we systematically examine these degradation modes in sulfide-based ASSBs, with a particular focus on Ni-rich layered oxide/argyrodite composite cathodes. By organizing recent experimental findings, we aim to provide a comprehensive understanding of the limitations of current ASSB systems and to guide future efforts toward more stable and durable solid-state battery technologies.

全固态电池（assb）是一种以无机固体电解质（SEs）取代易燃液体电解质的技术，作为一种更安全、更高能量的储能技术，受到了广泛的关注。在各种候选材料中，硫化物基se，如银榴石型Li6PS5Cl，结合了高离子电导率和优异的可加工性，有利于致密和良好集成的复合阴极的制造。然而，assb的电化学性能在很大程度上仍然受到复合阴极内部发生的界面和结构降解的限制。因此，了解SE和正极活性材料界面的降解现象对于提高这些系统的电化学性能和循环寿命至关重要。具体来说，这些降解途径可以大致分为（电）化学机制（如SE的电化学分解、过渡金属溶解、含氧界面反应和表面重建）和机械机制（包括由各向异性应力和体积波动驱动的颗粒开裂和界面接触损失）。这些过程协同作用，降低Li+迁移率，增加界面阻抗，并导致不可逆的容量损失。在这篇综述中，我们系统地研究了硫化物基assb中的这些降解模式，特别关注富镍层状氧化物/银汞石复合阴极。通过组织最近的实验发现，我们的目标是提供对当前ASSB系统局限性的全面了解，并指导未来朝着更稳定和耐用的固态电池技术的努力。

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引用次数: 0

Thermocatalytic CO2 hydrogenation to high-yield ethanol and C3‒C5 alcohols over promoted Fe-based catalysts 热催化CO2加氢制备高收率乙醇和C3-C5醇

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-14 DOI: 10.1016/j.jechem.2026.01.005

Andrii Kostyniuk, Stanislav Yakushkin, Blaž Likozar

Direct catalytic hydrogenation is an effective approach for CO₂ utilization to produce ethanol and higher alcohols (HA), but developing non-precious metal catalysts with high activity and selectivity remains a major challenge. In this study, we report the development of a highly efficient 4 wt%Rb/25 wt%Cu-25 wt%Zn-50 wt%Fe catalyst, synthesized via the co-precipitation method, for the selective hydrogenation of CO₂ to ethanol and HA in a continuous flow fixed-bed reactor. The catalyst delivers an ethanol space-time yield (STY) of 4.4 mmol g_cat⁻¹ h⁻¹ with 48.8% ethanol selectivity in the gas phase, while the condensed liquid fraction exhibits a maximum C₂₊OH selectivity of 85.3% under 20 bar (H₂/CO₂ = 3) in the temperature range of 200–300 °C over 16–19 h. The superior catalytic performance is attributed to the optimized Rb loading, which enhances structural stability, preserves crystallinity, and mitigates Cu leaching. The Rb-promoting effect on C–C coupling arises from the synergistic interactions among Rb-Cu-Fe, as well as Rb-Cu-Zn. This synergy facilitates the formation of CH₃CH₂O*, CH₃COO*, and CH₃CHO* species on Rb/Cu-Fe₅C₂ and Rb/CuZn sites. Notably, the 4%Rb/CuZnFe catalyst exhibits the most significant modifications in its electronic environment, likely due to changes in oxygen vacancies and altered metal-oxygen interactions upon Rb incorporation. Furthermore, the 4% Rb content plays a critical role in maintaining an optimal balance between catalyst basicity and oxygen vacancies, effectively enhancing CO₂ activation while suppressing side reactions. These findings underscore the potential of Rb-modified CuZnFe catalysts for efficient CO₂ hydrogenation to HA, offering a promising avenue for sustainable chemical production.

直接催化加氢是利用CO2生产乙醇和高级醇（HA）的有效途径，但开发具有高活性和选择性的非贵金属催化剂仍然是一个重大挑战。在本研究中，我们报道了一种高效的4 wt%Rb/25 wt%Cu-25 wt%Zn-50 wt%Fe催化剂的开发，通过共沉淀法合成，用于在连续流固定床反应器中选择性地将CO2加氢成乙醇和HA。该催化剂的乙醇空时产率（STY）为4.4 mmol gcat−1 h−1，气相乙醇选择性为48.8%，而冷凝液组分在20 bar （H2/CO2 = 3）条件下，在200-300℃温度范围内，在16-19 h内，C2+OH选择性最高为85.3%。优化的Rb负载增强了结构稳定性，保持了结晶度，减轻了Cu浸出。Rb-Cu-Fe和Rb-Cu-Zn之间的协同作用促进了C-C耦合。这种协同作用促进了Rb/Cu-Fe5C2和Rb/CuZn位点上CH3CH2O*、CH3COO*和CH3CHO*的形成。值得注意的是，4%Rb/CuZnFe催化剂在其电子环境中表现出最显著的变化，这可能是由于Rb掺入后氧空位的变化和金属-氧相互作用的改变。此外，4%的Rb含量对维持催化剂碱度和氧空位之间的最佳平衡起着关键作用，有效地增强了CO2的活化，同时抑制了副反应。这些发现强调了rb修饰CuZnFe催化剂的潜力，可以有效地将CO2加氢为HA，为可持续化工生产提供了一条有前途的途径。

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引用次数: 0

Small-dihedral-angle solid additive engineering for optimized nanomorphology in donor/acceptor blends toward high performance organic solar cells 小二面角固体添加剂工程优化纳米形态的供体/受体共混物用于高性能有机太阳能电池

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-06 DOI: 10.1016/j.jechem.2025.12.051

Dan Liu, Yonghao Yang, Zhuojun Jiang, Hui Shen, Xiaosi Qi, Xiu Gong

The nanoscale morphology of the bulk-heterojunction (BHJ) active layer plays a pivotal role in governing charge dynamics and overall performance of organic solar cells (OSCs). However, Y-series acceptors, especially Y6 derivatives, exhibit strong self-aggregation tendencies that drive rapid crystallization, leading to excessive phase segregation with overly pure domains and a coarse donor/acceptor (D/A) interface, thereby impeding exciton diffusion and dissociation. Herein, we introduce a small dihedral-angle fused-ring molecule, 3,3′-Dibromo-2,2′-bithiophene (TTBr), as a solid-state morphology regulator to fine-tune the PM6:Y6 blend morphology. The planar geometry of TTBr first templates a uniform face-on π–π stacking with Y6, kinetically slowing acceptor crystallization and suppressing excessive phase aggregation. This slower crystallization affords the polymer donor sufficient time to inter-diffuse, generating a finely interpenetrated nanoscale network that restrains domain coarsening and optimizes donor/acceptor mixing. Consequently, the modified films exhibit reduced trap-assisted recombination, prolonged exciton lifetimes, and enhanced charge mobility. OSCs incorporating TTBr achieve a high efficiency of 17.91%, significantly outperforming the additive-free devices. Furthermore, the strategy demonstrates broad compatibility, yielding PCEs of 18.49 % and 18.43 % in PM6:BTP-eC9 and PM6:L8-BO, respectively. These results highlight the dihedral-angle engineering of solid additives as an effective route for controlling morphology and achieving high-efficiency OSCs.

体积异质结（BHJ）活性层的纳米形貌对有机太阳能电池（OSCs）的电荷动力学和整体性能起着至关重要的作用。然而，y系列受体，特别是Y6衍生物，表现出强烈的自聚集倾向，驱动快速结晶，导致过度的相偏析，畴过纯，供体/受体（D/ a）界面粗糙，从而阻碍了激子的扩散和解离。在此，我们引入了一个小的二面角融合环分子，3,3 ' -二溴-2,2 ' -双噻吩（TTBr），作为固态形态调节剂来微调PM6:Y6共混物的形态。TTBr的平面几何形状首先与Y6形成了均匀的面对π -π堆叠，从动力学上减缓了受体结晶并抑制了过度的相聚集。这种较慢的结晶为聚合物供体提供了足够的时间进行相互扩散，从而产生精细的互穿纳米网络，从而抑制了区域粗化并优化了供体/受体混合。因此，改性薄膜表现出减少陷阱辅助重组，延长激子寿命和增强电荷迁移率。含TTBr的OSCs效率高达17.91%，显著优于无添加剂器件。此外，该策略具有广泛的兼容性，PM6:BTP-eC9和PM6:L8-BO的pce分别为18.49%和18.43%。这些结果表明，固体添加剂的二面角工程是控制形貌和实现高效osc的有效途径。

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引用次数: 0

Mechano-electrochemical effects in electrochemical energy storage and catalytic materials 电化学储能和催化材料中的机械电化学效应

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-06 DOI: 10.1016/j.jechem.2025.12.050

Bin Wang , Bowen Liu , Yang Gao

The realization of dual-carbon goals heavily relies on advancing electrochemical energy storage and catalytic technologies. The performance of related functional materials is inherently linked to their mechanical stress states—a coupling known as the mechano-electrochemical (MEC) effect. Gaining a deeper understanding of this effect is essential for designing more efficient and durable electrochemical systems. This review systematically summarizes and analyzes recent progress in studying the MEC effect across energy storage and electrocatalytic materials. We first outline the fundamental principles of the MEC effect and then comparatively discuss its manifestations in both domains. For energy storage materials, we introduce in situ characterization techniques for probing mechanical-electrochemical coupling, elucidate underlying mechanisms, and summarize material design strategies that utilize the MEC effect. In electrocatalysis, we analyze the sources of intrinsic and extrinsic strain, the mechanisms of the MEC effect, and its application in enhancing catalytic performance. Finally, we provide a critical overview of current research challenges and offer perspectives on future directions in this emerging field, highlighting potential breakthroughs in MEC-guided material design.

双碳目标的实现在很大程度上依赖于电化学储能和催化技术的发展。相关功能材料的性能与它们的机械应力状态有着内在的联系，这种耦合被称为机械-电化学（MEC）效应。深入了解这种效应对于设计更高效、更耐用的电化学系统至关重要。本文系统地总结和分析了近年来在储能和电催化材料中MEC效应的研究进展。我们首先概述了MEC效应的基本原理，然后比较讨论了MEC效应在两个领域的表现。对于储能材料，我们介绍了用于探测机械-电化学耦合的原位表征技术，阐明了潜在的机制，并总结了利用MEC效应的材料设计策略。在电催化中，我们分析了内源应变和外源应变的来源、MEC效应的机理及其在提高催化性能方面的应用。最后，我们对当前的研究挑战进行了综述，并对这一新兴领域的未来发展方向提出了展望，强调了mec引导材料设计的潜在突破。

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引用次数: 0

Suppressing ion migration and electrode corrosion in perovskite solar cells through Nb2O5 interface engineering Nb2O5界面工程抑制钙钛矿太阳能电池中离子迁移和电极腐蚀

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-12 DOI: 10.1016/j.jechem.2025.12.060

Shangchen Zhang , Can Li , Xiangyu Liao , Liming Du , Jishan Shi , Xian-Zong Wang , Zhen Li

Ion migration and electrode corrosion limit the operational stability of perovskite solar cells (PSCs), hindering their commercialization. Herein, we demonstrate that Nb₂O₅ films effectively address these challenges when incorporated as buffer layers between the electron transport layer (ETL) and the metal electrode. Electrochemical analysis combined with density functional theory (DFT) calculations reveals that Nb₂O₅ exhibits exceptional corrosion resistance against iodide-induced degradation, effectively blocking bidirectional diffusion of iodide ions and metal atoms. Furthermore, the Nb₂O₅ buffer layer optimizes energy band alignment and interfacial contact, strengthens the built-in electric field, and suppresses non-radiative recombination, enabling efficient electron extraction. As a result of these synergistic effects, the Nb₂O₅ modified PSCs achieve a champion power conversion efficiency (PCE) of 25.85%, with an open-circuit voltage of 1.194 V and a fill factor of 85.35%, significantly outperforming the control device with a PCE of 23.97%. The Nb₂O₅ modified devices demonstrate excellent operational stability. The device retains 94% of its initial PCE after 500 h of maximum power point (MPP) tracking under ambient conditions with 60–65% relative humidity. This cost-effective approach establishes oxide buffer layers as a practical strategy to advance the commercial viability of PSCs, and provides fundamental insights into interface corrosion mechanisms and engineering principles of ETL/electrode interfaces for long-term device stability.

离子迁移和电极腐蚀限制了钙钛矿太阳能电池（PSCs）的运行稳定性，阻碍了其商业化。在此，我们证明Nb2O5薄膜作为电子传输层（ETL）和金属电极之间的缓冲层有效地解决了这些挑战。电化学分析结合密度泛函理论（DFT）计算表明，Nb2O5对碘化物诱导的降解具有优异的耐腐蚀性，有效地阻止了碘离子和金属原子的双向扩散。此外，Nb2O5缓冲层优化了能带对准和界面接触，增强了内置电场，抑制了非辐射复合，实现了高效的电子提取。由于这些协同效应，Nb2O5修饰的PSCs的功率转换效率（PCE）达到了25.85%，开路电压为1.194 V，填充系数为85.35%，显著优于PCE为23.97%的控制器件。Nb2O5改性后的器件表现出良好的运行稳定性。在相对湿度为60-65%的环境条件下，在最大功率点（MPP）跟踪500小时后，该设备仍能保持94%的初始PCE。这种具有成本效益的方法建立了氧化物缓冲层，作为提高psc商业可行性的实用策略，并为ETL/电极界面的长期稳定性提供了界面腐蚀机制和工程原理的基本见解。

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引用次数: 0

Controlling the dynamic structural changes of catalysts for COx hydrogenation 控制COx加氢催化剂的动态结构变化

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-30 DOI: 10.1016/j.jechem.2026.01.042

Hangjie Li , Jun Bao , Xiaodong Yi , Peipei Zhang , Shuangqin Zeng , Junyi Zhang , Haisheng Liu , Xionghou Gao , Qinghe Yang , Hai Wang , Liang Wang

Hydrogenation of CO and CO₂ (CO_x) into value-added chemicals and fuels is a central process for the sustainable utilization of carbon resources, where the dynamic structural changes of the catalysts play a crucial role in determining catalytic performances. This review summarizes recent progress in regulating catalyst dynamic changes to achieve efficient CO_x hydrogenation. We highlight the crucial role of promoters in tuning the electronic and/or geometric structures of active sites, discuss the influence of supports in stabilizing metal nanoparticles, and emphasize the importance of reaction atmosphere engineering in suppressing or directing catalyst surface restructuring. These strategies efficiently modulate the catalyst dynamics, either by stabilizing the catalyst against undesirable restructuring or by harnessing dynamic restructuring to generate new active sites. As a result, enhanced activity, improved selectivity, and prolonged catalyst durability can be achieved. We anticipate that these concepts and insights discussed in this review will provide valuable guidance for the rational design of highly efficient catalysts for CO_x hydrogenation.

CO和CO2 （COx）加氢转化为增值化学品和燃料是碳资源可持续利用的核心过程，其中催化剂的动态结构变化对催化性能起着至关重要的作用。本文综述了调节催化剂动态变化以实现高效COx加氢的研究进展。我们强调了促进剂在调节活性位点的电子和/或几何结构方面的关键作用，讨论了支撑剂在稳定金属纳米粒子方面的影响，并强调了反应气氛工程在抑制或指导催化剂表面重组方面的重要性。这些策略有效地调节催化剂动力学，要么通过稳定催化剂以防止不良的重组，要么通过利用动态重组来产生新的活性位点。因此，可以提高活性，提高选择性，延长催化剂的耐用性。我们期望本文所讨论的这些概念和见解将为合理设计高效的COx加氢催化剂提供有价值的指导。

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引用次数: 0

Integrative catalytic pairs: four functional pathways toward next-generation multi-intermediate catalysis 整合催化对：新一代多中间体催化的四种功能途径

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-12 DOI: 10.1016/j.jechem.2025.12.059

Li Li , Yongfu Sun , Yi Xie

引用次数: 0

Scalable interfacial engineering for Li-rich layered oxide cathodes: From “single-performance optimization” to “overall enhancement” 富锂层状氧化物阴极的可扩展界面工程：从“单一性能优化”到“整体增强”

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2025-12-30 DOI: 10.1016/j.jechem.2025.12.039

Xiaoyan Xie , Xiaokai Ding , Xin Zhang , Yaowen Wang , Lixing Zhang , Yunfeng Liu , Dong Luo , Guangshe Li , Liping Li

Li-rich layered oxides (LLOs) are promising high-energy-density cathode materials; however, they suffer from poor rate capability, significant voltage decay, and limited cycle life due to sluggish interfacial kinetics and structural instability during high-voltage operation. Herein, we develope a scalable interfacial-engineering strategy that constructs a multifunctional integrated surface layer on Li_1.2Mn_0.6Ni_0.2O₂. The modified surface layer comprises a conductive amorphous boride, a spinel-like phase, and an oxygen-vacancy-rich interfacial region. The modified sample (denoted Co_xB-LR) exhibits markedly improved electrochemical performance: a discharge capacity of 249 mAh g⁻¹ at 0.1 C, 95% capacity retention after 200 cycles at 1 C with an average voltage decay of only 0.66 mV per cycle, and 161 mAh g⁻¹ at 5 C. An Ah-grade pouch cell using Co_xB-LR cathode and graphite anode retains 90.4% of its initial capacity after 200 cycles, demonstrating practical feasibility of the Co_xB-LR cathode for practical application. Combined ex- and in-situ characterizations show that the integrated surface layer on the Co_xB-LR particles suppresses gas evolution (O₂/CO₂), mitigates structural strain during high-voltage cycling (2.0–4.8 V), and enhances both electronic and ionic transport. This scalable, generalizable surface modification bridges the gap between laboratory-scale treatments and practical application, offering comprehensive performance enhancement for LLOs in next-generation lithium-ion batteries.

富锂层状氧化物（LLOs）是一种很有前途的高能量密度正极材料；然而，在高压下，由于界面动力学缓慢和结构不稳定，它们的速率能力差，电压衰减明显，循环寿命有限。在此，我们开发了一种可扩展的界面工程策略，在Li1.2Mn0.6Ni0.2O2上构建多功能集成表面层。改性的表面层包括导电非晶硼化物、尖晶石样相和富氧空位界面区域。改性后的样品（标记为CoxB-LR）的电化学性能显著提高：在0.1℃下放电容量为249 mAh g−1，在1℃下放电200次后容量保持95%，平均电压衰减仅为0.66 mV，在5℃下放电容量为161 mAh g−1。使用CoxB-LR阴极和石墨阳极的ah级袋状电池在200次循环后仍保持90.4%的初始容量，证明了CoxB-LR阴极在实际应用中的实际可行性。结合ex和原位表征表明，CoxB-LR颗粒上的集成表面层抑制了气体的析出（O2/CO2），减轻了高压循环（2.0-4.8 V）时的结构应变，并增强了电子和离子输运。这种可扩展、可推广的表面改性弥合了实验室规模处理与实际应用之间的差距，为下一代锂离子电池的LLOs提供了全面的性能增强。

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引用次数: 0

Vacancy-single-atom dual regulation unlocking lattice-oxygen activation pathway driving a leap in alkaline overall water-splitting performance 空位-单原子双调控解锁晶格-氧激活途径，推动碱性整体水分解性能的飞跃

IF 14.9 1区化学 Q1 Energy

Journal of Energy Chemistry

Pub Date : 2026-05-01 Epub Date: 2026-01-28 DOI: 10.1016/j.jechem.2026.01.024

Yun Zhao, Xianju Leng, Jiaqian Guan, Wentao Ding, Yu Zhu, Sheng Han, Jibo Jiang

Activating lattice oxygen to directly participate in the oxygen evolution reaction (OER) has emerged as a highly efficient strategy to overcome conventional catalytic bottlenecks, while the dynamic switching of reaction pathways is influenced by electronic structure modulation that induces lattice oxygen activation. Using NiFe Prussian blue analogues (PBAs) as a model platform, this study proposes a vacancy-single atom synergistic strategy that couples cyanide vacancies (V_CN) with Ru single atoms. Experiments demonstrate that pristine NiFe PBA rapidly reconfigures into NiFeOOH upon potential application, following the conventional adsorbed species evolution mechanism (AEM). Following synergistic design, the lattice oxygen-mediated pathway (LOM) is activated, with electrochemical metrics indicating substantially enhanced performance. The resulting Ru-PBA-V_CN/MX material simultaneously functions as both cathode and anode, exhibiting a low cell voltage of 1.53 V at a current density of 10 mA cm⁻². Density functional theory (DFT) calculations further elucidate that the dual modification tunes the electronic structure, compressing the free-energy barrier of the OER rate-determining step to 1.64 eV, while simultaneously weakening the *OH/*OOH linear-scaling constraint, thereby enabling stable release of lattice oxygen. This synergistic effect overcomes the inherent linear proportional limitations of AEM, providing a novel blueprint for designing high-performance LOM catalysts.

激活晶格氧直接参与析氧反应（OER）已成为克服传统催化瓶颈的一种高效策略，而诱导晶格氧活化的电子结构调制影响了反应途径的动态切换。本研究以NiFe普鲁士蓝类似物（PBAs）为模型平台，提出了一种空位-单原子协同策略，将氰化物空位（VCN）与Ru单原子偶联。实验表明，原始的NiFe PBA在潜在的应用中迅速重新配置为NiFeOOH，遵循传统的吸附物种进化机制（AEM）。在协同设计之后，晶格氧介导途径（LOM）被激活，电化学指标表明性能显著增强。得到的Ru-PBA-VCN/MX材料同时作为阴极和阳极，在电流密度为10 mA cm - 2时显示出1.53 V的低电池电压。密度泛函理论（DFT）计算进一步阐明，双重修饰调整了电子结构，将OER速率决定步骤的自由能势垒压缩到1.64 eV，同时减弱了*OH/*OOH线性标度约束，从而实现了晶格氧的稳定释放。这种协同效应克服了AEM固有的线性比例限制，为设计高性能LOM催化剂提供了新的蓝图。

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引用次数: 0