Energy Storage Materials最新文献

Dual-scale Model Enabled Explainable-AI toward Decoding Internal Short Circuit Risk of Lithium Metal Batteries

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-27 DOI: 10.1016/j.ensm.2025.104286

Jinrong Su, Hanghang Yan, Yaohong Xiao, Wenhua Yang, Zhuo Wang, Xinxin Yao, Hossein Abbasi, Lei Chen

{"title":"Dual-scale Model Enabled Explainable-AI toward Decoding Internal Short Circuit Risk of Lithium Metal Batteries","authors":"Jinrong Su, Hanghang Yan, Yaohong Xiao, Wenhua Yang, Zhuo Wang, Xinxin Yao, Hossein Abbasi, Lei Chen","doi":"10.1016/j.ensm.2025.104286","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104286","url":null,"abstract":"The commercialization of lithium metal batteries (LMBs) is blocked by the dendrite-induced internal short-circuits (ISC). However, its risk assessment is hampered by trial-and-error testing and original structure-destructive-induced misleading data. Here, we develop an explainable physical-based data-driven framework, where the transparent assessment of Li dendrite-induced ISC risk is achieved from two aspects. In physics, a dual-scale model integrating microscopic lithium (Li) dendrite simulations with macroscopic ISC model, thus enabling the interpretable connection among the internal microstructure evolution, the cell voltage, and ISC risk, which is not attainable by conventional cell-level ISC models without modeling internal states. In the artificial intelligence (AI) perspective, different from traditional machine learning (ML) models as a “black box\", explainable-AI (XAI) analyses over an ML-based ISC surrogate model can quantify both global and local insights into the importance of various factors in ISC risk. SHAP (SHapley Additive exPlanations) analysis identifies grain boundary defects and electrolyte thickness as the most influential factors, followed by charging rate, stack pressure, grain size, contact loss, and ionic conductivity. PDP (Partial Dependence Plots) provides local insights, revealing safety thresholds where higher grain boundary defects (>16.93 GPa), longer electrolyte thickness (>200 µm), charging rate near 0.91C, and grain size around 100 µm significantly mitigate ISC risks. The explainable physical-based data-driven framework is general and readily customized to various batteries and energy systems.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"17 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tuning Microstructures of Hard Carbon Anode by Rapid Pre-foaming Strategy for Superhigh-Rate Sodium-ion Storage Performance in Low-plateau Region 通过快速预发泡策略调整硬碳阳极的微观结构，实现低高原区超高速钠离子存储性能

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-26 DOI: 10.1016/j.ensm.2025.104283

Prof. Zhihua Xiao, Zechen Li, Yankun Sun, Fangzhi Zheng, Chong Xu, Dong Sun, Shuang Liu, Bo Sun, Ziang Wang, Sijia Liao, Taoyuan Pan, Qiang Ye, Tao Li, Prof. Chunming Xu, Prof. Yongfeng Li

{"title":"Tuning Microstructures of Hard Carbon Anode by Rapid Pre-foaming Strategy for Superhigh-Rate Sodium-ion Storage Performance in Low-plateau Region","authors":"Prof. Zhihua Xiao, Zechen Li, Yankun Sun, Fangzhi Zheng, Chong Xu, Dong Sun, Shuang Liu, Bo Sun, Ziang Wang, Sijia Liao, Taoyuan Pan, Qiang Ye, Tao Li, Prof. Chunming Xu, Prof. Yongfeng Li","doi":"10.1016/j.ensm.2025.104283","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104283","url":null,"abstract":"Fabricating suitable microstructures containing closed pore volume, closed pore size, interlayer spacing as well as C=O content in the glucose-based hard carbon (Glu-HC) can greatly enhance its electrochemical performance in sodium-ion batteries (SIBs) at low-voltage below 0.1 V. Unfortunately, the blistering nature of D-glucose makes it difficult to regulate precisely these microstructures for achieving an excellent Na+ storage performance, especially at high rates. Herein, D-glucose was rational pretreated by modulating KMnO4 addition and hot acid-washing time to promote its condensation and aromatization, and avoid a foaming phenomenon. During carbonization, a deep chemical cross-liking reaction can be generated in the pretreated D-glucose to obtain HC concurrently featuring with these favorable microstructures. The optimal HC anode (HC-1100) shows high initial coulombic efficiency (89.62%), large total capacity of 421.6 and 215.3 mAh g−1 at 0.1 and 20 A g−1, respectively. Besides, it delivers high plateau capacities of 303.31 and 193.1 mAh g−1 at 0.1 and 5 A g−1 along with 87% capacity retention for 2000 cycles, far surpassing than these reported HC anodes. Additionally, the HC-1100//Na3V2(PO4)3 full cell exhibits high energy density of 194 Wh kg−1. Furthermore, Na+ storage behaviors and theoretical calculations demonstrates that the HC material owning high C=O content, suitable closed pore size (0.9 nm) and interlayer spacing (0.5 nm) possesses a superior ultrahigh-rate performance. This work provides a significative guidance for rational constructing high-performance HC anode.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"7 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876013","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Advanced Materials for Sodium-ion Capacitors: Progress and Perspectives

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-26 DOI: 10.1016/j.ensm.2025.104285

Ling Wang, Miaoling Hu, Qiuyue Yao, Wei Yan

{"title":"Advanced Materials for Sodium-ion Capacitors: Progress and Perspectives","authors":"Ling Wang, Miaoling Hu, Qiuyue Yao, Wei Yan","doi":"10.1016/j.ensm.2025.104285","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104285","url":null,"abstract":"The development of electrochemical energy storage devices with high energy and power densities, long cycle life, and low cost is of great significance in energy storage fields. Sodium-ion capacitors (SICs) bridge the gap between batteries and supercapacitors. They combine the reactions of high-energy battery-type anodes and high-power capacitor-type cathodes, offering a potential solution to the limitations of both battery and supercapacitor technologies. However, in contrast to lithium-ion analogues that have been successfully commercialized, research on SICs is still in its infancy and requires significant attention to enable their use in practical applications. Consequently, the rational design of materials for SICs is still required in order to meet the increasing demands for SICs with superior energy and power performance and low cost. In recent years, a number of materials have been investigated to developing SICs that offer the aforementioned advantages, including superior electrochemical performance, low cost, good stability, and environmental friendliness. Herein, after a brief introduction to the principles of SICs, the recent developments on materials for SICs are summarized, including capacitor-type cathode, battery-type anode, and electrolytes, especially focusing on material design strategies as well as the relationship between structure and corresponding electrochemical performances. Furthermore, the regulatory aspects relating to the structure and composition of electrode materials for dual-carbon SICs are introduced. Finally, the challenges and opportunities for future developments in electrode and electrolyte materials for SICs are proposed, with the aim of guiding the scientific community in their future studies.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"72 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Anion Capture-Cation Anisotropic Transport Mediator Enables Fast Zinc-Ion Solid Electrolyte Design 阴离子捕获-阳离子各向异性传输介质实现了快速锌离子固体电解质设计

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-26 DOI: 10.1016/j.ensm.2025.104282

Guomin Li, Qiuting Chen, Juan Feng, Yishu Li, Minfeng Chen, Xiaodan Yang, Yanyi Wang, Jizhang Chen, Chuanxin He, Dingtao Ma, Peixin Zhang

{"title":"Anion Capture-Cation Anisotropic Transport Mediator Enables Fast Zinc-Ion Solid Electrolyte Design","authors":"Guomin Li, Qiuting Chen, Juan Feng, Yishu Li, Minfeng Chen, Xiaodan Yang, Yanyi Wang, Jizhang Chen, Chuanxin He, Dingtao Ma, Peixin Zhang","doi":"10.1016/j.ensm.2025.104282","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104282","url":null,"abstract":"High tortuosity and low uniformity of the segmental motion, as well as the strong cation-anion interaction would lead to the sluggish transport kinetics and large concentration polarization of solid polymer electrolyte for zinc metal batteries. In this report, an anion capture-cation anisotropic transport model is highlighted to enable fast-charge solid polymer electrolyte design, by using exfoliated zinc phosphate (E-ZPO) nanosheets as functional mediator. As indicated, the Zn2+ migration number of polymer electrolyte can be improved from 0.23 to 0.74. Besides, the homogenized ion flux at the Zn-electrolyte interface contributes to the formation of dense organic/inorganic hybrid interphase and Zn(002)-preferential deposition. Thus, the coulombic efficiency and reversibility of Zn plating/stripping can be effectively improved. Unexpectedly, the assembled Zn/V2O5 full batteries deliver a high specific capacity of 190 mAh g-1 even after 5000 cycles at the high current density of 5 A g-1 and 25°C. Beyond that, a high discharge capacity of 303 mAh g-1 also can be achieved after 1000 cycles at 5 A g-1 and 60°C. Such a transport paradigm can be expected to provide a new pathway for constructing high-performance solid-state energy storage devices including but not limited to Zn-ion batteries.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"33 1","pages":"104282"},"PeriodicalIF":20.4,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multicomponent core-shell nanostructures for supercapacitors and batteries: A review

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-26 DOI: 10.1016/j.ensm.2025.104284

Diab Khalafallah, D.E. El Refaay, Xiaobin Gu, A.M.A. Henaish, Qinfang Zhang

{"title":"Multicomponent core-shell nanostructures for supercapacitors and batteries: A review","authors":"Diab Khalafallah, D.E. El Refaay, Xiaobin Gu, A.M.A. Henaish, Qinfang Zhang","doi":"10.1016/j.ensm.2025.104284","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104284","url":null,"abstract":"Significant innovative core-shell designs utilizing nanomaterials have garnered considerable interest because of their notable advantages, including extensive specific surface area, a plethora of exposed active sites, elevated intrinsic electrochemical activity, and adjustable electronic structure. Consequently, a pronounced synergistic effect emerges, markedly enhancing the performance of diverse energy storage systems. To date, numerous multicomponent core-shell hetero-nanostructures have been investigated by precisely modifying their cores and shells, yielding remarkable performances. This paper seeks to deliver an objective and concise overview of the recent progress in low-cost and highly efficient core-shell nanomaterials for sustainable electrochemical energy storage systems. This encompasses a specific emphasis on compositional and morphological engineering, active site modification, synergistic interactions, and capacitance modulation. We provide in-depth analyses of the design and fabrication of intricate hierarchical core-shell nanostructures and their corresponding synthetic methodologies. Additionally, the article addresses the principles and prospective requirements of core-shell electrodes for practical applications. The advancements in heterostructural multicomponent core-shell electrodes for supercapacitors (SCs) and batteries are thoroughly detailed. Accordingly, the matrices for charge-storing capacity, morphological and compositional attributes, intrinsic surface chemistry assessments, and electronic configurations are presented through experimental investigations, theoretical simulations, and sophisticated characterisation techniques. This paper presents a summary of concluding remarks, challenges, and insights for the discovery of effective electrodes. Consequently, this review seeks to stimulate research and facilitate the development of large-scale electrodes exhibiting effective energy storage capabilities.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"32 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Self-assembly of super-hydrophobic and zincophilic surface monolayer for durable Zn anodes

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-25 DOI: 10.1016/j.ensm.2025.104281

Kai Fu, Huijian Wang, Meilan Xie, Yangqian Zhang, Yuxuan Xin, Xinwang Xu, Yurou Wu, Zhendong Li, Yidan Luo, Yongcun Ma, Cailing Liu, Dui Ma, Hongbo Huang, Yaqi Liao, Fanyan Zeng, Xiao Liang

{"title":"Self-assembly of super-hydrophobic and zincophilic surface monolayer for durable Zn anodes","authors":"Kai Fu, Huijian Wang, Meilan Xie, Yangqian Zhang, Yuxuan Xin, Xinwang Xu, Yurou Wu, Zhendong Li, Yidan Luo, Yongcun Ma, Cailing Liu, Dui Ma, Hongbo Huang, Yaqi Liao, Fanyan Zeng, Xiao Liang","doi":"10.1016/j.ensm.2025.104281","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104281","url":null,"abstract":"The zinc (Zn) anode holds great promise for aqueous batteries due to its high volumetric capacity, low working potential, and natural abundance. However, the practical applications of Zn anodes are challenged by their poor interfacial stability in aqueous electrolyte, characterized by the notoriously mutual-promoted detrimental side reactions and uneven Zn deposition. These challenges arise primarily from sluggish Zn2+ transport and the interaction with active water molecules at the anode/electrolyte interface. Herein, we developed a super-hydrophobic and zincophilic surface by grafting a fluoroalkylsilane (FAS) monolayer onto Cu nanoclusters modified Zn anodes (denoted as FAS-Cu@Zn). The FAS monolayer (1.95 nm in thickness), fabricated via a facile and ultrafast self-assembly process, creates a robust and conformal coating that repels water molecules while facilitating Zn2+ transport, ensuring low interfacial polarization and uniform Zn deposition beneath the monolayer. This strategy suppresses parasitic reactions, and dendrite growth, significantly improving Zn anode performance. The FAS-Cu@Zn half cells demonstrated a Coulombic efficiency of 99.7% after 7500 cycles at 5 mA cm−2. The NH4V4O10 full cells with a low N/P ratio of 2.0 retained 84.3% capacity after 600 cycles at 1 A g−1. These results showcase the potential of this scalable and cost-effective self-assembly strategy for durable, high-performance Zn-based energy storage systems.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"22 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143872422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fast-charging graphite-based anode enabled by gradient silicon: from mechanism revelation to electrode design

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-25 DOI: 10.1016/j.ensm.2025.104280

Jianqi Xiao, Junhui Sun, Weihao Song, Xushan Zhang, Xinyu Li, Haibo Xie, Zhihong Lu, Masatsugu Fujishige, Morinobu Endo, Jin Niu, Feng Wang

{"title":"Fast-charging graphite-based anode enabled by gradient silicon: from mechanism revelation to electrode design","authors":"Jianqi Xiao, Junhui Sun, Weihao Song, Xushan Zhang, Xinyu Li, Haibo Xie, Zhihong Lu, Masatsugu Fujishige, Morinobu Endo, Jin Niu, Feng Wang","doi":"10.1016/j.ensm.2025.104280","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104280","url":null,"abstract":"Fast-charging performance is one of the most important indicators for advanced lithium-ion batteries (LIBs). Herein, the fast-charging performance of routine graphite (Gr) and silicon (Si) anodes has been systematically studied, which shows that the Si anode has better performance than the Gr anode at fast-charging rate due to more reversible lithium (Li) plating/stripping and unique self-dissolve property of Li deposits. It is revealed for the first time that the good fast-charging performance of the Si anode essentially depends on the easy Li+ desolvation in electrolyte and fast Li+ diffusion in solid electrolyte interface and lithiated Si. Based on this finding, a Si/Gr composite anode with gradient Si content (denoted Si/Gr-Grad) is prepared by an industrially feasible spraying method. The tailored design simultaneously improves the capacity and reversibility of Gr-based anode under fast-charging condition. The full cell using the Si/Gr-Grad anode and the LiFePO4 cathode with limited N/P ratio delivers a high capacity retention of 84.3% after 500 cycles at 4C. Even paired with the LiNi0.6Co0.2Mn0.2O2 cathode in Ah-level pouch cell, the Si/Gr-Grad anode enables the full cell to show good safety and cycling performance at 4C. Our work highlights the important roles of Si component and gradient structure in electrode design for fast-charging LIBs.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"7 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143872424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A reusable biomass electrolyte with dual-interface regulation towards flexible and durable zinc-iodine batteries

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-25 DOI: 10.1016/j.ensm.2025.104279

Tingting Su, Wenfeng Ren, Mi Xu, Kun Li, Tian-Yi Yang, Dongdong Wang, Haozhen Dou, Runcang Sun, Zhongwei Chen

{"title":"A reusable biomass electrolyte with dual-interface regulation towards flexible and durable zinc-iodine batteries","authors":"Tingting Su, Wenfeng Ren, Mi Xu, Kun Li, Tian-Yi Yang, Dongdong Wang, Haozhen Dou, Runcang Sun, Zhongwei Chen","doi":"10.1016/j.ensm.2025.104279","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104279","url":null,"abstract":"Hydrogel electrolytes have been widely explored to achieve flexible zinc-iodine (Zn-I2) batteries for wearable electronics and relieve the challenges of Zn dendrites, hydrogen evolution reaction (HER), and shuttle effect. However, natural biomass hydrogel electrolyte is largely overlooked, as well as its dual-interface regulation on cathode and anode remains quite elusive. Herein, gelatinous fungus with excellent flexibility and outstanding workability is developed as hydrogel electrolyte for flexible Zn-I2 batteries, and its abundant ion-transport channels afford high Zn2+ transfer number of 0.72 and fast desolvation kinetics. The polysaccharide and protein components of hydrogel electrolytes induce water-poor solvation structure and in-situ formation of C, N, and S-rich solid electrolyte interface for suppressing HER and dendrite of Zn anode, while the electrostatic repulsion towards I3- ions effectively restrains the shuttle effect of I3- at cathode interface. Encouragingly, Zn anodes deliver ultra-long cycle-life of 6000 h and good stability at high current density of 100 mA cm-2, and Zn-I2 pouch battery displays durable cycle-life over 4000 cycles. Moreover, flexible Zn-I2 battery maintains initial state under bending and cutting conditions and successfully powers wearable electronics. More encouragingly, the cycled APHE can be reused to afford good battery performance of 2000 cycles after resoaking in aqueous electrolyte.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"42 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143872423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Anti-site defect regulation promoting V activity to induce brand new sodium storage sites for Na-rich type Na3+2xV2-xNax(PO4)3 with advanced performance

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-24 DOI: 10.1016/j.ensm.2025.104278

Bingbing Wang, Shuli Li, Zhen Tian, Rui Zhou, Yanjun Chen

{"title":"Anti-site defect regulation promoting V activity to induce brand new sodium storage sites for Na-rich type Na3+2xV2-xNax(PO4)3 with advanced performance","authors":"Bingbing Wang, Shuli Li, Zhen Tian, Rui Zhou, Yanjun Chen","doi":"10.1016/j.ensm.2025.104278","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104278","url":null,"abstract":"The electrochemical activity of V in Na3V2(PO4)3 (NVP) is the key for elevating reversible capacity. Herein, the V-site is modulated through an anti-site doping strategy by replacing it with Na+. Initially, a typical P-type doping effect is generated, increasing the concentration of hole carriers. XAFS confirms an increase in the length of V-O bond, making it easier to break, and consequently, enhances the activity of V. To maintain charge balance, V-site is supplemented with more Na+, resulting in a strongly structured sodium-rich material NVP/C-Na0.07. Taking advantage of the significant difference in ionic radii and electronic structures of Na+ and V3+, a brand newly sodium storage site (24f) is activated, which is further verified by Na23NMR. Correspondingly, more active Na+ can be effectively utilized, contributing to the increased capacity. Contact angle tests and AFM certify NVP/C-Na0.07 exhibits excellent wettability with electrolyte and highly smoothness of electrode surface. Ex-situ XPS and XRD reveal the charge compensation mechanism, indicating high reversibility of V valence state and low strain properties of crystal structure. DFT calculations demonstrate the optimized electronic construction, both in initial and desodiumised state. Meanwhile, full battery tests paired with various anodes and ARC suggest NVP/C-Na0.07 reveals remarkable practicality and excellent thermal safety.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"37 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143872425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evolutionary mapping across vast genetic space drives the discovery of causal gene blocks for designing high-potential aromatic cathodes

IF 20.4 1区材料科学

Energy Storage Materials Pub Date : 2025-04-23 DOI: 10.1016/j.ensm.2025.104275

Yeongnam Ko, Seungho Yu, Songi Song, Ki Chul Kim

{"title":"Evolutionary mapping across vast genetic space drives the discovery of causal gene blocks for designing high-potential aromatic cathodes","authors":"Yeongnam Ko, Seungho Yu, Songi Song, Ki Chul Kim","doi":"10.1016/j.ensm.2025.104275","DOIUrl":"https://doi.org/10.1016/j.ensm.2025.104275","url":null,"abstract":"Optimizing redox-active organic compounds is crucial for next-generation battery technologies, particularly because these compounds show promise as sustainable, high-performance cathode materials. Despite the potential of aromatic architectures to enhance electronic conductivity, the perception that aromatic backbones hinder redox properties has discouraged their use in cathode design. In this study, we introduce a genetic algorithm-assisted protocol for optimizing the redox potential of aromatic benzene-framed organic compounds. Leveraging a genetic algorithm and density functional theory calculations, we navigate a vast chemical space of 30 genetic components to identify promising compounds. The top-performing candidate has a redox potential of 3.11 V vs. Li/Li+, surpassing traditional non-aromatic 1,4-benzoquinone. The key to success is the identification of critical gene combinations, particularly involving boron and phosphorus as well as bent polar carbonyl groups, which significantly enhances electron affinity. This study provides a scalable framework for efficiently optimizing organic cathode materials through the iterative genetic reorganizations of building blocks. These findings pave the way for the accelerated development of advanced energy storage systems through computational material design.","PeriodicalId":306,"journal":{"name":"Energy Storage Materials","volume":"86 1","pages":""},"PeriodicalIF":20.4,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0