Advanced Energy Materials最新文献_第7页

From Experimental Values to Predictive Models: Machine Learning-Driven Energy Level Determination in Organic Semiconductors 从实验值到预测模型：有机半导体中机器学习驱动的能级测定

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-08 DOI: 10.1002/aenm.202403707

Jules Bertrandie, Mehmet Alican Noyan, Luis Huerta Hernandez, Anirudh Sharma, Derya Baran

{"title":"From Experimental Values to Predictive Models: Machine Learning-Driven Energy Level Determination in Organic Semiconductors","authors":"Jules Bertrandie, Mehmet Alican Noyan, Luis Huerta Hernandez, Anirudh Sharma, Derya Baran","doi":"10.1002/aenm.202403707","DOIUrl":"https://doi.org/10.1002/aenm.202403707","url":null,"abstract":"The precise determination of ionization energy (IE) and electron affinity (EA) is crucial for the development and optimization of organic semiconductors (OSCs). These parameters directly impact the performance of organic electronic devices. Experimental techniques to measure IE and EA, such as UV photoelectron spectroscopy (UPS) and low-energy inverse photoelectron spectroscopy (LE-IPES), are accurate but resource-intensive and limited by their availability. Computational approaches, while beneficial, often rely on gas-phase calculations that fail to capture solid-state phenomena, leading to discrepancies in practical applications. In this work, machine learning methods are used to develop a chained model for estimating solid-state IE and EA values. By implementing a transfer learning strategy, the challenge of limited experimental data is effectively addressed, utilizing a large database of intermediate properties to enhance model training. The efficacy of this model is demonstrated through its performance achieving mean absolute errors of 0.13 and 0.14 eV for IE and EA, respectively. The model has also been tested on an external validation dataset comprising newly measured molecules. These findings highlight the potential of machine learning in OSC research, significantly enhancing property accessibility and accelerating molecular design and discovery.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"31 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142937715","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

In Situ Monitoring of Dynamic Adsorption-Induced Interfacial Buffering Toward Highly Stable Zinc Metal Batteries 高稳定性锌金属电池动态吸附诱导界面缓冲的原位监测

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202404693

An Duan, Sha Luo, Yuyang Tang, Yu Feng, Ming Li, Bao Zhang, Wei Sun

{"title":"In Situ Monitoring of Dynamic Adsorption-Induced Interfacial Buffering Toward Highly Stable Zinc Metal Batteries","authors":"An Duan, Sha Luo, Yuyang Tang, Yu Feng, Ming Li, Bao Zhang, Wei Sun","doi":"10.1002/aenm.202404693","DOIUrl":"https://doi.org/10.1002/aenm.202404693","url":null,"abstract":"Electrolyte regulation and electrode/electrolyte interface optimization are recognized as crucial strategies for mitigating parasitic reactions and enhancing zinc plating/stripping in zinc metal batteries. Despite their established importance, the underlying mechanisms of interface behavior and optimization remain elusive, especially in the absence of robust experimental characterization of adsorption-dominated approaches. Herein, in situ monitoring of interfacial adsorption effect is presented, employing a theoretically screened cyclen-based additive. The dynamic adsorption behavior in response to alternating electric fields is identified as pivotal in regulating the metal-electrolyte interfaces, as evidenced by a combination of in situ electrochemical quartz crystal microbalance (eQCM) measurements and constant-potential molecular dynamics simulation. Such dynamic adsorption provides a robust pH buffering effect at the zinc-metal anode interface, facilitating orderly and uniform zinc plating/stripping. Consequently, the electrochemical performance of zinc-based half cells and full cells is markedly enhanced. The findings offer comprehensive insights into the strategic development of functional electrolyte additives for aqueous zinc metal batteries.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"142 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935660","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

Strategically Modified Ligand Incorporating Mixed Phosphonate and Carboxylate Groups to Enhance Performance in All-Iron Redox Flow Batteries (Adv. Energy Mater. 1/2025) 含有混合膦酸盐和羧酸盐基团的战略性修饰配体提高全铁氧化还原液流电池的性能（Adv. Energy Mater. 1/2025）

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202570002

Gabriel S. Nambafu, Aaron M. Hollas, Peter S. Rice, Jon Mark Weller, Daria Boglaienko, David M. Reed, Vincent L. Sprenkle, Guosheng Li

引用次数: 0

Rationally Designed Air Electrode Boosting Electrochemical Performance of Protonic Ceramic Cells 合理设计空气电极提高质子陶瓷电池电化学性能

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202402654

Chunmei Tang, Baoyin Yuan, Xiaohan Zhang, Fangyuan Zheng, Qingwen Su, Ling Meng, Lei Du, Dongxiang Luo, Yoshitaka Aoki, Ning Wang, Siyu Ye

{"title":"Rationally Designed Air Electrode Boosting Electrochemical Performance of Protonic Ceramic Cells","authors":"Chunmei Tang, Baoyin Yuan, Xiaohan Zhang, Fangyuan Zheng, Qingwen Su, Ling Meng, Lei Du, Dongxiang Luo, Yoshitaka Aoki, Ning Wang, Siyu Ye","doi":"10.1002/aenm.202402654","DOIUrl":"https://doi.org/10.1002/aenm.202402654","url":null,"abstract":"Protonic ceramic cells (PCCs) have gained significant attention as a promising electrochemical device for hydrogen production and power generation at intermediate temperatures. However, the lack of high-performance air electrodes, specifically in terms of proton conduction ability, has severely hindered the improvement of electrochemical performances for PCCs. In this study, a high-efficiency air electrode La0.8Ba0.2CoO3 (LBC) is rationally designed and researched by a machine-learning model and density functional theory (DFT) calculation, which boosts the performances of PCCs. Specifically, an elements-property map for designing high-efficiency oxides is created by predicting and studying the proton uptake ability of La1–xA′xBO3 (A′ = Na, K, Ca, Mg, Ba, Cu, etc.) by an eXtreme Gradient Boosting model. PCC with LBC air electrode yields high current destiny in electrolysis mode (1.72 A cm−2 at 600 °C) and power density in fuel cell mode (1.00 W cm−2 at 600 °C). In addition, an ultra-low air electrode reaction resistance (0.03 Ω cm2 at 600 °C) is achieved, because LBC can significantly facilitate the formation of O2*. This work not only reports an effective air electrode but also presents a new avenue for the rational design of air electrodes for PCCs.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"28 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935371","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

Rapid Scalable One-step Production of Catalysts for Low-Iridium Content Proton Exchange Membrane Water Electrolyzers (Adv. Energy Mater. 1/2025) 低铱含量质子交换膜水电解槽催化剂的快速可扩展一步生产（Adv. Energy Mater. 1/2025）

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202570004

Suriya Venkatesan, Jens Mitzel, Sambal Shashank Ambu, Tobias Morawietz, Indro Biswas, Oscar Recalde, Esmaeil Adabifiroozjaei, Leopoldo Molina-Luna, Deven P. Estes, Karsten Wegner, Pawel Gazdzicki, Aldo Saul Gago, Kaspar Andreas Friedrich

引用次数: 0

Failure Mechanisms and Strategies for Vanadium Oxide-Based Cathode in Aqueous Zinc Batteries 锌水电池氧化钒基正极失效机理及对策

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202404815

Rohit Sinha, Xuesong Xie, Yang Yang, Yifan Li, Yuxuan Xue, Pengyu Wang, Zhi Li

{"title":"Failure Mechanisms and Strategies for Vanadium Oxide-Based Cathode in Aqueous Zinc Batteries","authors":"Rohit Sinha, Xuesong Xie, Yang Yang, Yifan Li, Yuxuan Xue, Pengyu Wang, Zhi Li","doi":"10.1002/aenm.202404815","DOIUrl":"https://doi.org/10.1002/aenm.202404815","url":null,"abstract":"With the increasing safety concerns and consensus on sustainability, aqueous zinc-ion batteries (AZIBs) are gaining significant attention as a green and efficient alternative for energy storage technologies. However, the prolonged and persistent chemical dissolution and electrochemical capacity fading of one of the dominant vanadium oxide cathodes has long posed an unavoidable challenge. Meanwhile, the energy storage mechanism of AZIBs remains controversial, along with the formation of parasitic and derived cathode-related products during the repeated charge/discharge procedure. Herein, this review expects to provide a comprehensive analysis of the fundamental redox reactions in vanadium oxide-based AZIBs, with particular emphasis on nanostructure features and their evolution, ionic transference, and ionic occupation, to elucidate the underlying mechanisms involved in the system. Furthermore, several effective strategies, including cathode modification and electrolyte design are summarized. Finally, the review offers potential avenues for advancing cathode materials, inorganic colloids, high-entropy electrolytes, and mechanism characterization, thereby contributing to the continued development of this field.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"35 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935370","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

2D Graphene‐Like Carbon Coated Solid Electrolyte for Reducing Inhomogeneous Reactions of All‐Solid‐State Batteries (Adv. Energy Mater. 1/2025) 2D类石墨烯碳涂层固体电解质用于减少全固态电池的不均匀反应（Adv. Energy Mater. 1/2025）

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202570001

Hyeon‐Ji Shin, Jun‐Tae Kim, Daseul Han, Hyung‐Seok Kim, Kyung Yoon Chung, Junyoung Mun, Jongsoon Kim, Kyung‐Wan Nam, Hun‐Gi Jung

引用次数: 0

Multimodal Operando Analysis of Lithium Sulfur Multilayer Pouch Cells: An In-Depth Investigation on Cell Component Design and Performance 锂硫多层袋状电池的多模态操作分析：电池组件设计与性能的深入研究

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202404256

Rafael Müller, Tom Boenke, Susanne Dörfler, Thomas Abendroth, Paul Härtel, Holger Althues, Stefan Kaskel, Nikolay Kardjilov, Henning Markötter, Michael Sintschuk, André Hilger, Ingo Manke, Sebastian Risse

{"title":"Multimodal Operando Analysis of Lithium Sulfur Multilayer Pouch Cells: An In-Depth Investigation on Cell Component Design and Performance","authors":"Rafael Müller, Tom Boenke, Susanne Dörfler, Thomas Abendroth, Paul Härtel, Holger Althues, Stefan Kaskel, Nikolay Kardjilov, Henning Markötter, Michael Sintschuk, André Hilger, Ingo Manke, Sebastian Risse","doi":"10.1002/aenm.202404256","DOIUrl":"https://doi.org/10.1002/aenm.202404256","url":null,"abstract":"This study presents an innovative operando analysis of lithium-sulfur (Li/S) multilayer pouch cells, employing a combination of lab-source and synchrotron x-ray imaging to investigate sulfur crystallite dissolution and lithium dendrite formation. By integrating advanced X-ray imaging, impedance spectroscopy, and simultaneous monitoring of temperature and pressure, the research uncovers critical insights into the behavior of active and inactive cell components. The analysis reveals significant degradation increments, primarily driven by side product accumulation and the deterioration of lithium microstructures, which contribute to performance loss over cycling. Additionally, temperature distribution analysis shows a strong correlation between joule heating, polarization resistance, and the observed endothermic processes during crystallization. These findings provide a comprehensive understanding of the mechanistic processes within industrially relevant pouch cells, highlighting opportunities for optimizing Li/S cell designs and advancing high-energy-density battery systems for commercial applications.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"36 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935602","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

Elevated Practical Volumetric Density and Cyclic Durability of Selenium Cathodes by Powder Microspheroidization and Kilogram-Scale Atomic Layer Deposition Techniques 通过粉末微球化和公斤级原子层沉积技术提高硒阴极的实际体积密度和循环耐久性

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202405532

Yi Li, Jianhui Zhu, Yuruo Qi, Maowen Xu, Jian Jiang

{"title":"Elevated Practical Volumetric Density and Cyclic Durability of Selenium Cathodes by Powder Microspheroidization and Kilogram-Scale Atomic Layer Deposition Techniques","authors":"Yi Li, Jianhui Zhu, Yuruo Qi, Maowen Xu, Jian Jiang","doi":"10.1002/aenm.202405532","DOIUrl":"https://doi.org/10.1002/aenm.202405532","url":null,"abstract":"Practical usage of high-energy chalcogen cathodes, typically like selenium (Se), is plagued by compromised volumetric energy density and cyclic lifespan in pouch cells, due to the low cathode compactness and continuous Li2Sen shutting issues. Inspired by classic close-packing theories and self-limiting configurations, we propose to construct high-tap-density microsphere cathodes made of Se nano yolks and N-rich carbon (NC)-TiO2 shells via a kilogram-scale atomic layer deposition (ALD) technique. The utilized particle microspheroidization strategy makes powders approach the Max. theoretical volume fraction of 0.64, achieving intrinsically high tap density (2.06 g cm−3) and large areal Se loading ratio beyond 8.4 mg cm−2 after slurry coating. A molecular-engineered oxidative polypyrrole (O-PPy) layer covered on Se surfaces plays an indispensable role in guaranteeing smooth ALD implementation. The formed robust NC-TiO2 microreactors solidly confining Se actives in spatial regions help to expedite Li2Sen phase conversions, rendering cathodes with a remarkable capacity of 502 mAh g−1 (0.5C) and far lessened capacity decay in all cycling. Their assembled pouch cells are ∼20% thinner than those of random-shaped counterparts, showing an exceptionally high Ev value over 1158.3 Wh L−1. This work may propel the advent of Li-chalcogen cells with unprecedented volumetric energy densities for near-future applications.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"19 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935659","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

Surface Strengthening of Polymer Composite Dielectrics for Superior High-Temperature Capacitive Energy Storage 高分子复合介质的表面强化及高温电容储能研究

IF 27.8 1区材料科学

Advanced Energy Materials Pub Date : 2025-01-07 DOI: 10.1002/aenm.202405411

Zepeng Wang, Yanlong Zhao, Minhao Yang, Huarui Yan, Chao Xu, Bobo Tian, Chong Zhang, Qing Xie, Zhi-Min Dang

{"title":"Surface Strengthening of Polymer Composite Dielectrics for Superior High-Temperature Capacitive Energy Storage","authors":"Zepeng Wang, Yanlong Zhao, Minhao Yang, Huarui Yan, Chao Xu, Bobo Tian, Chong Zhang, Qing Xie, Zhi-Min Dang","doi":"10.1002/aenm.202405411","DOIUrl":"https://doi.org/10.1002/aenm.202405411","url":null,"abstract":"Polymer dielectrics for high-temperature capacitive energy storage suffer from low energy density and poor efficiency, which is mainly attributed to the exponential growth of conduction loss at high electric fields. Here, a surface strengthening strategy to inhibit the electrode-limited conduction loss of polymer composite dielectrics is reported. The surface phase of polymer composite dielectrics is strengthened by the in situ generated ultrafine silicon oxide (SiO2) nanoparticles while the bulk phase is strengthened by incorporating commercially available SiO2 nanoparticles. These wide bandgap SiO2 nanoparticles can not only restrict the movement of macromolecular chains, but also act as deep traps to capture the charge carriers. As a result, the charge transport at the electrode/dielectric interface and in the bulk phase of dielectric is significantly restrained, thereby leading to a decrease in conduction loss. The resultant film can deliver a discharged energy density of 4.26 J cm⁻3 at 200 °C, which increased by 1274.19% compared with that of pristine film. The strategy of employing surface strengthening to suppress the conduction loss of polymer composite dielectrics can be easily extended to other polymers to improve the high-temperature insulation and capacitive energy storage performances.","PeriodicalId":111,"journal":{"name":"Advanced Energy Materials","volume":"35 1","pages":""},"PeriodicalIF":27.8,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935603","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