Advanced Energy Materials最新文献_第10页

Air Sensitivity and Surface Residual Alkali in Sodium‐Ion Layered Oxide Cathodes: A Review 钠离子层状氧化物阴极的空气敏感性和表面残碱研究进展

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-05 DOI: 10.1002/aenm.71659

Yihan Lang, Xinran Qi, Jiuchang Ruan, Haoji Wang, Wentao Deng, Guoqiang Zou, Hongshuai Hou, Xiaobo Ji

{"title":"Air Sensitivity and Surface Residual Alkali in Sodium‐Ion Layered Oxide Cathodes: A Review","authors":"Yihan Lang, Xinran Qi, Jiuchang Ruan, Haoji Wang, Wentao Deng, Guoqiang Zou, Hongshuai Hou, Xiaobo Ji","doi":"10.1002/aenm.71659","DOIUrl":"https://doi.org/10.1002/aenm.71659","url":null,"abstract":"Layered oxide cathodes for sodium‐ion batteries are among the most promising candidate materials for large‐scale energy storage systems. However, they are sensitive to humid air during electrode processing and suffer from spontaneous surface degradation primarily manifested as residual alkali species such as NaOH, Na 2 CO 3 , and NaHCO 3 , causing electrochemical performance degradation and delay of industrialization. Although similar surface alkali issues exist in lithium‐ion layered oxide cathodes, it brings distinct and more complex challenges in sodium‐ion batteries due to the unique presence of NaHCO 3 , the severe Na + /H + exchange tendency, and the narrower processing windows, which, however, have received very limited attention in the last few years. This review discusses the residual alkali issue in layered oxide cathodes of sodium‐ion batteries from the formation mechanisms to characterization techniques as well as modification strategies. Particular emphasis is put on the aforementioned sodium‐specific chemistry (e.g., NaHCO 3 ) and derived differences from the well‐established lithium‐ion systems, as well as related research perspectives in the future, aiming to stimulate the development of air‐stable, high‐performance sodium‐ion layered oxide cathodes toward practical applications.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"8 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086771","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

Infiltrating Metal Adhesive Layer for Mechanically Integrated Dry Electrodes 机械集成干电极的渗透金属胶粘剂层

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-03 DOI: 10.1002/aenm.71661

Young‐Hoon Lee, Eunbin Park, Hosung Choi, Sang‐Hwan Oh, Seungyeon Kim, Yoon Jeong Choi, Jin‐Hee Kim, Yung‐Eun Sung, Seung‐Ho Yu

{"title":"Infiltrating Metal Adhesive Layer for Mechanically Integrated Dry Electrodes","authors":"Young‐Hoon Lee, Eunbin Park, Hosung Choi, Sang‐Hwan Oh, Seungyeon Kim, Yoon Jeong Choi, Jin‐Hee Kim, Yung‐Eun Sung, Seung‐Ho Yu","doi":"10.1002/aenm.71661","DOIUrl":"https://doi.org/10.1002/aenm.71661","url":null,"abstract":"Dry‐processed high‐loading electrodes are essential for developing high‐energy‐density lithium‐ion batteries through solvent‐free manufacturing. However, most studies focus on material and structure of dry films, while adhesive layer required to laminate PTFE‐based dry films, which exhibit inherently low adhesion, to current collectors is typically fabricated using a wet‐process. Here, we introduce a sputter‐coated indium metal adhesive layer that enables an all‐solvent‐free dry electrode manufacturing process. During lamination, the indium layer infiltrates pores of graphite dry film and mechanically entangles with PTFE fibril, which strengthens interfacial contact between dry film and current collector. This electrode shows excellent capacity retention of 91.3% after 150 cycles at 0.33 C in half‐cells, while NCM622||graphite pouch‐cells (∼8 mAh cm −2 ) exhibit stable cycling for 150 cycles without delamination and dendrite growth. These results provide insights into infiltrating metal‐based adhesive layers for improving mechanical integrity and cycling stability of high‐loading dry electrodes.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"6 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086309","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

Near‐Infrared‐Active Plasmonic S‐Scheme Zn 0.5 Cd 0.5 S/W 18 O 49 Heterojunction Enables Simultaneous Polylactic Acid Photoreforming and Hydrovoltaic Power Generation 近红外主动等离子体S - Scheme Zn 0.5 Cd 0.5 S/W 18o49异质结实现聚乳酸光重整和水电发电同步

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-03 DOI: 10.1002/aenm.71658

Xin Wang, Boyan Liu, Liangcheng Xu, Yingjuan Zhang, Kai‐Hang Ye, Xiaowen Ruan, Songcan Wang

{"title":"Near‐Infrared‐Active Plasmonic S‐Scheme Zn 0.5 Cd 0.5 S/W 18 O 49 Heterojunction Enables Simultaneous Polylactic Acid Photoreforming and Hydrovoltaic Power Generation","authors":"Xin Wang, Boyan Liu, Liangcheng Xu, Yingjuan Zhang, Kai‐Hang Ye, Xiaowen Ruan, Songcan Wang","doi":"10.1002/aenm.71658","DOIUrl":"https://doi.org/10.1002/aenm.71658","url":null,"abstract":"Plastic photoreforming with H 2 evolution offers a sustainable route for waste‐polymer valorization and solar fuel production, but is limited by insufficient separation and utilization of photogenerated charge carriers. Here, a plasmonic Zn 0.5 Cd 0.5 S/W 18 O 49 (ZCS/WO) S‐scheme heterojunction is proposed, in which the localized surface plasmon resonance (LSPR) effect of W 18 O 49 extends the optical response of ZCS/WO into the near‐infrared region and promotes surface reaction kinetics through local photothermal heating and hot‐electron injection, while the S‐scheme heterointerface preserves highly reductive electrons on Zn 0.5 Cd 0.5 S and oxidative holes on W 18 O 49 for efficient polylactic acid (PLA) photoreforming and H 2 evolution. The optimized ZCS/WO achieves an H 2 evolution rate of 37.33 mmol g −1 h −1 and a pyruvate production rate of 35.08 mmol g −1 h −1 , which is 5.74 times higher than that of pristine ZCS. Apparent quantum yields (AQY) of 32.77% and 1.43% at 405 and 810 nm are achieved, respectively. Furthermore, integrating ZCS/WO into a polyacrylamide hydrogel generates a photocatalysis‐enhanced hydrovoltaic device, delivering a voltage up to 0.60 V during PLA photoreforming. This work demonstrates a multifunctional strategy for integrating plastic valorization, solar fuel production and hydrovoltaic electricity generation.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"219 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086305","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

Semitransparent Organic Photovoltaic Achieving 12.98% Efficiency and 33.95% Average Visible Light Transmittance by Employing PPT‐3 With Large Bandgap and Narrow Photon Harvesting Range 利用大带隙和窄光子收集范围的PPT‐3，实现了12.98%的效率和33.95%的平均可见光透过率

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-03 DOI: 10.1002/aenm.71679

Jingjing Huang, Hongyue Tian, Dongsheng Xie, Zuliang Zhuo, Hang Zhou, Lu Zhang, Xiaoling Ma, Jae Hyun Lee, Lianbin Niu, Chunhui Duan, Han Young Woo, Fujun Zhang

{"title":"Semitransparent Organic Photovoltaic Achieving 12.98% Efficiency and 33.95% Average Visible Light Transmittance by Employing PPT‐3 With Large Bandgap and Narrow Photon Harvesting Range","authors":"Jingjing Huang, Hongyue Tian, Dongsheng Xie, Zuliang Zhuo, Hang Zhou, Lu Zhang, Xiaoling Ma, Jae Hyun Lee, Lianbin Niu, Chunhui Duan, Han Young Woo, Fujun Zhang","doi":"10.1002/aenm.71679","DOIUrl":"https://doi.org/10.1002/aenm.71679","url":null,"abstract":"A broad bandgap polymer PPT‐3 with optical bandgap of 2.25 eV and narrow photon harvesting range of 90 nm was deliberately selected to match with one narrow bandgap acceptor BTP‐eC9 for preparing semitransparent organic photovoltaics (ST‐OPVs). The optimal weight ratio of PPT‐3 to BTP‐eC9 is about 0.7:1 for well balancing the power conversion efficiency (PCE) of 13.72% and the average visible light transmittance of active layer (AVTF) of 61.64%. The PCE of organic photovoltaics (OPVs) can be further increased from 13.72% to 14.73% by incorporating 0.05 wt.% TFB with high hole mobility properties, as confirmed from the grazing‐incidence wide‐angle X‐ray scattering characterization. The Au (1 nm)/Ag (10 nm) was fabricated as the top electrode to prepare ST‐OPVs exhibiting a PCE of 12.98%, an average visible light transmittance (AVT) of 33.95% and a light utilization efficiency (LUE) of 4.41%. This work indicates that the selection of a broad bandgap donor with narrow photon harvesting range and reduced donor content should be the smart strategy for achieving ST‐OPVs.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"48 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086310","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

Electrolyte Interfacial Reactivity Regulates Alloying Anode Pulverization 电解液界面反应性对合金阳极粉化的影响

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-01 DOI: 10.1002/aenm.71596

Namhyung Kim, Yaobin Xu, Bharat Gwalani, Won‐Gwang Lim, Matthew R. Fayette, Guosheng Li, Mark H. Engelhard, Peiyuan Gao, Yulan Li, Shenyang Hu, Lili Liu, Jiyu Cai, Zonghai Chen, Md Jasim Uddin, Bhuvaneswari M. Sivakumar, Hsin‐Mei Kao, Zihua Zhu, Seoa Kim, Fredrick Omenya, David Reed, Chongmin Wang, Xiaolin Li

{"title":"Electrolyte Interfacial Reactivity Regulates Alloying Anode Pulverization","authors":"Namhyung Kim, Yaobin Xu, Bharat Gwalani, Won‐Gwang Lim, Matthew R. Fayette, Guosheng Li, Mark H. Engelhard, Peiyuan Gao, Yulan Li, Shenyang Hu, Lili Liu, Jiyu Cai, Zonghai Chen, Md Jasim Uddin, Bhuvaneswari M. Sivakumar, Hsin‐Mei Kao, Zihua Zhu, Seoa Kim, Fredrick Omenya, David Reed, Chongmin Wang, Xiaolin Li","doi":"10.1002/aenm.71596","DOIUrl":"https://doi.org/10.1002/aenm.71596","url":null,"abstract":"Alloying materials are promising anodes for high‐energy alkali‐ion batteries but suffer from rapid capacity fading. Here we demonstrate that tuning electrolyte‐anode interfacial reactivity enables ∼99% capacity retention of high‐loading bismuth anodes over 250 cycles in sodium‐ion batteries, whereas a highly reactive electrolyte results in rapid capacity decay to ∼20% within 10 cycles. Using bulk bismuth as a model system, we show that electrolyte interfacial reactivity critically governs anode pulverization and electrochemical stability by modulating grain refinement and the coupled evolution of particle cracking, electrode architecture, and solid‐electrolyte interphase (SEI) growth. Severe bismuth particle cracking and compositionally similar SEIs are observed in designed electrolytes of differing reactivities. A low‐reactivity electrolyte produces a porous electrode composed of micrometer‐sized bismuth grains coated with a thin SEI. In contrast, a high‐reactivity electrolyte drives pulverization into fine nanoparticles encapsulated by a thick SEI, yielding dense electrodes and fast capacity failure. This mechanism, further validated in Sn anodes for sodium‐ion batteries, is expected to be broadly applicable to large‐volume‐change alloying anodes, offering a general strategy for the development of next‐generation high‐energy alkali‐ion batteries.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"171 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086131","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 Self‐Powered Ocean Energy Platform Enabling Green Hydrogen Production and Smart Ocean Monitoring From Irregular Wave Energy 一个自供电海洋能源平台，实现绿色制氢和智能海洋监测，利用不规则波浪能

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-01 DOI: 10.1002/aenm.71674

Xianggang Dai, Qinghe Wu, Shiyuan Chang, Long Qi, Jing Zhang, Junjun Huang, Xiaobo Wu, Zhanyong Hong, Tao Jiang, Zhong Lin Wang

{"title":"A Self‐Powered Ocean Energy Platform Enabling Green Hydrogen Production and Smart Ocean Monitoring From Irregular Wave Energy","authors":"Xianggang Dai, Qinghe Wu, Shiyuan Chang, Long Qi, Jing Zhang, Junjun Huang, Xiaobo Wu, Zhanyong Hong, Tao Jiang, Zhong Lin Wang","doi":"10.1002/aenm.71674","DOIUrl":"https://doi.org/10.1002/aenm.71674","url":null,"abstract":"Triboelectric nanogenerators (TENGs) are promising for harvesting low‐frequency, stochastic ocean‐wave energy, yet their limited power output and inefficient energy utilization hinder practical marine applications. Here, we present an in‐phase dual‐layer oscillating float triboelectric nanogenerator (IDOF‐TENG) that directly converts irregular ocean‐wave energy into electricity for simultaneous green hydrogen production and smart ocean monitoring. The IDOF‐TENG integrates synchronized dual‐layer polytetrafluoroethylene (PTFE) triboelectric interfaces for constructive charge superposition with a noncontact reciprocating rotation mechanism combining helical transmission and planetary gearing to efficiently harvest multidirectional wave energy. Under 1.0 Hz mechanical excitation, the device delivers a maximum output current of 0.48 mA and a peak volumetric power density of 81.23 W m −3 , while maintaining stable operation over 60 h. Coupled with a power management circuit and a hydrothermally synthesized MoS 2 /NiCo 2 O 4 /NF electrocatalyst, the harvested energy drives self‐powered water splitting with a hydrogen evolution rate of 56.22 µL min −1 under realistic wave conditions. The stored electrical energy also continuously powers marine Internet‐of‐Things devices, including navigation beacons, wireless water‐quality monitoring, and temperature‐humidity sensing. This work establishes a scalable self‐powered ocean energy platform that bridges ocean‐wave energy harvesting with green hydrogen production and autonomous marine sensing, providing a practical strategy for sustainable offshore energy systems.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"6 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086237","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

Patterning p‐Type and n‐Type BiVO 4 for Solar‐Driven Water Splitting 太阳能驱动水分解的p型和n型BiVO 4模式

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-01 DOI: 10.1002/aenm.71670

Yufei Du, Honglei Zhu, Jia Wei, Mengchen Song, Xingchen Fan, Chao Zhen, Gang Liu

{"title":"Patterning p‐Type and n‐Type BiVO 4 for Solar‐Driven Water Splitting","authors":"Yufei Du, Honglei Zhu, Jia Wei, Mengchen Song, Xingchen Fan, Chao Zhen, Gang Liu","doi":"10.1002/aenm.71670","DOIUrl":"https://doi.org/10.1002/aenm.71670","url":null,"abstract":"Photocatalytic water splitting is primarily hindered by recombination of photoexcited charge carriers and the co‐occurrence of surface reverse reactions. Heterostructured photocatalysts with directional, efficient Z‐scheme charge transfer are therefore highly desirable to spatially separate photoexcited carriers for efficient overall water splitting. Herein, a patterned BiVO 4 photoactive film consisting of alternating stripes of p‐type tetragonal zircon BiVO 4 (t‐BVO) and n‐type monoclinic scheelite BiVO 4 (m‐BVO) was fabricated on a fluorine‐doped tin oxide (FTO) conductive substrate via photolithography. The FTO layer mediates efficient Z‐scheme charge transfer between neighboring stripes, directing photogenerated electrons and holes to the t‐BVO and m‐BVO stripes, respectively. This spatial separation suppresses detrimental charge recombination and reverse reactions. Consequently, Rh@CrO x and MnO x co‐catalysts are selectively photodeposited onto the t‐BVO and m‐BVO stripes to facilitate hydrogen and oxygen evolution. Under full‐spectrum irradiation, the patterned panel achieves stoichiometric overall water splitting (H 2 /O 2 ≈ 2:1), producing 1.77 mmol·m −2 H 2 and 0.84 mmol·m −2 O 2 within 1 h—a fourfold enhancement over the unpatterned control. This work demonstrates that ordered semiconductors patterning is an effective strategy to steer charge separation and boost photocatalytic performance.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"1 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086132","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

Photon Tunneling Cascade to Enhance Solar Energy Concentrator in a Sheath/Core Polymer Sheet 光子隧道级联增强鞘/芯聚合物片中的太阳能聚光

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-01 DOI: 10.1002/aenm.71656

Yanliang Yue, Wenfei Shen, Shuxin Li, Hao Fu, Zhonglin Du, Yao Wang, Jun Li, Christopher. D. Snow, Matt J. Kipper, Laurence A. Belfiore, Yuwaraj Kshetri, Soo Wohn Lee, Jianguo Tang

{"title":"Photon Tunneling Cascade to Enhance Solar Energy Concentrator in a Sheath/Core Polymer Sheet","authors":"Yanliang Yue, Wenfei Shen, Shuxin Li, Hao Fu, Zhonglin Du, Yao Wang, Jun Li, Christopher. D. Snow, Matt J. Kipper, Laurence A. Belfiore, Yuwaraj Kshetri, Soo Wohn Lee, Jianguo Tang","doi":"10.1002/aenm.71656","DOIUrl":"https://doi.org/10.1002/aenm.71656","url":null,"abstract":"Luminescent solar concentrators (LSCs) enable large‐area solar energy harvesting for photovoltaic applications, yet their performance is fundamentally limited by inefficient photon injection and waveguiding losses. Here, we report a photon tunneling cascade strategy that establishes a synergistic multilayer photon‐management architecture within a sheath/core polymer LSC. In this system, Eu 3 + ‐induced polystyrene‐block‐polyacrylic acid nanoaggregates (EIPAs) are embedded in polyethylene terephthalate (PET) as the photon‐guiding core, while the EIPAs‐doped epoxy sheath provides a luminescent source adjacent to PET and facilitates interfacial coupling. A possible localized evanescent contribution may occur near the EES/PET interface, followed by lightguiding and total internal reflection, with the low‐index outer layer enhancing confinement. A second low‐refractive‐index fluoropolymer sheath (LRS) suppresses surface reflection and photon escape, enabling efficient in‐plane photon transport. The combination of large Stokes shift and high photoluminescence quantum yield (72%) minimizes reabsorption losses and ensures spectral matching with edge‐mounted solar cells. As a result, the optimized E@P‐EL device achieves an optical efficiency (η opt ) of 19.15%, together with a power conversion efficiency of 5.06% at an active area of 11 cm 2 and an average visible transmittance of 67.15%. This work establishes a robust and scalable pathway for high‐performance LSCs through cascade photon tunneling and hierarchical structural design.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"22 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086133","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

Agentic Modeling Framework for Materials‐to‐Device Cross‐Scale Design of Perovskite Solar Cells 钙钛矿太阳能电池材料-器件跨尺度设计的代理建模框架

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-01 DOI: 10.1002/aenm.71671

Zhengzheng Dang, Tianle Liu, Huanhuan Niu, Honghao Ma, Yihua Liu, Zeyu Zhang, Mehreen Ahmed, Yuljae Cho, Chenchen Yuan, Yanming Wang

{"title":"Agentic Modeling Framework for Materials‐to‐Device Cross‐Scale Design of Perovskite Solar Cells","authors":"Zhengzheng Dang, Tianle Liu, Huanhuan Niu, Honghao Ma, Yihua Liu, Zeyu Zhang, Mehreen Ahmed, Yuljae Cho, Chenchen Yuan, Yanming Wang","doi":"10.1002/aenm.71671","DOIUrl":"https://doi.org/10.1002/aenm.71671","url":null,"abstract":"Perovskite solar cells (PSCs) have progressed rapidly over the past decade. As the core functional layer, the intrinsic properties of perovskite materials, including band structure, carrier transport, and optical response, strongly influence PSC performance. Theoretical calculations support absorber screening and device‐performance prediction. However, most studies remain confined to either materials‐level investigation or device‐level evaluation, without a general framework linking microscopic material properties to macroscopic device performance. To address this gap, we develop a large language model (LLM)‐driven, materials‐to‐device cross‐scale agentic framework that establishes a closed‐loop workflow from first‐principles descriptor extraction to solar‐cell performance optimization. A Manager Agent coordinates density functional theory (DFT)‐based materials calculations, drift‐diffusion device simulation, and Bayesian optimization of PSC architectures. Through the model context protocol (MCP), 55 in‐house tools and analysis/simulation programs are encapsulated and orchestrated as callable skills, enabling human‐in‐the‐loop review, cross‐scale parameter transfer, task‐state control, simulation execution, provenance tracking, and error recovery. Across 24 multi‐turn sessions and 60 benchmark turns, the agent achieved a pass rate of 96.7%, significantly outperforming OpenClaw (60.0%). This work provides an extensible methodological route for traceable, auditable, and closed‐loop cross‐scale research on PSCs.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"76 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086134","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 Spatially‐Resolved Approach via Quantifying the Dominant Yet Overlooked Orbital‐Weighted Energy Contribution for Breaking Solvent Oxidation Chemistry 一种空间分解方法，通过量化溶剂氧化化学中占主导地位但被忽视的轨道加权能量贡献

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2026-10-01 DOI: 10.1002/aenm.71672

Kai Guo, Yaqiao Luo, Liquan Chen, Siqi Shi, Da Wang

{"title":"A Spatially‐Resolved Approach via Quantifying the Dominant Yet Overlooked Orbital‐Weighted Energy Contribution for Breaking Solvent Oxidation Chemistry","authors":"Kai Guo, Yaqiao Luo, Liquan Chen, Siqi Shi, Da Wang","doi":"10.1002/aenm.71672","DOIUrl":"https://doi.org/10.1002/aenm.71672","url":null,"abstract":"Rational design of solvents with high oxidation chemistry stability represents an essential path toward pursuing high‐energy‐density batteries. Conventional methods assess oxidation stability using orbital energy level/ionization energetics; however, they misjudge the local nature of electron loss by ignoring the influence of collective orbitals on electron energy. Herein, we propose a spatially‐resolved energetics approach called Pseudo‐Eox, where the core average local ionization energy minimum parameter is used to measure the vulnerability of the highest‐energy electron via electron‐density‐weighted orbital energy averaging and to pinpoint its prevalent sub‐HOMO localization. This approach reproduces the oxidation stability trend of HOMO‐dominant solvents (EC/PC with quantified contributions > 60%), while mechanistically revealing why conventional models fail in most cases like DEC with HOMO contribution < 24%. Its robustness is demonstrated on 20 regular solvents with mean absolute error of only 0.38 V. Following this, taking potentially practical fluorinated solvents as a prototype, we retrieve the 2‐fluoroethyl 2,2,2‐trifluoroethyl, which will be overlooked by HOMO‐based rankings, exhibiting the highest theoretical oxidation stability (6.45 V) among candidates obtained by constructing 147 widely adopted carbonate/ether derivatives. This study overturns the single‐orbital‐only cognition of solvent oxidation, offering a spatially informed energetics perspective for investigating organic chemistry where localized electron loss governs stability and functionality.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"4 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086233","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