Journal of Energy Chemistry最新文献

Single-atom collaboration with cluster for accelerated nitrate electroreduction: Synergy revelation via machine learning and DFT calculations 加速硝酸盐电还原的单原子协同簇：通过机器学习和DFT计算的协同启示

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-23 DOI: 10.1016/j.jechem.2025.09.017

Ruochen Zhu , Haoyu Wang , Kongke Tang , Xinyuan Yang , Xiuxian Zhao , Jiayuan Yu , Riming Hu

{"title":"Single-atom collaboration with cluster for accelerated nitrate electroreduction: Synergy revelation via machine learning and DFT calculations","authors":"Ruochen Zhu , Haoyu Wang , Kongke Tang , Xinyuan Yang , Xiuxian Zhao , Jiayuan Yu , Riming Hu","doi":"10.1016/j.jechem.2025.09.017","DOIUrl":"10.1016/j.jechem.2025.09.017","url":null,"abstract":"<div><div>Exploring high-performance electrocatalysts for the nitrate reduction reaction (NO<sub>3</sub>RR) is crucial for environmental nitrate removal and ammonia synthesis. Single-atom collaboration with cluster can provide sufficient active sites for catalysts to promote NO<sub>3</sub>RR, yet the unclear synergistic effect between the two hinders their rational design. Herein, a series of Ir<sub>3</sub> clusters and metal single atoms co-embedded in graphitic carbon nitride (g-CN) catalysts (Ir<sub>3</sub>M<sub>1</sub>) were constructed, and the synergistic effects of Ir<sub>3</sub> clusters and M<sub>1</sub> single atoms on the NO<sub>3</sub>RR catalytic mechanism and activity were systematically explored using density functional theory (DFT) calculations combined with machine learning. Comprehensive evaluations of structural stability and catalytic activity demonstrate that the synergy between single atoms and clusters effectively balances the adsorption energies of key intermediates, yielding exceptional catalytic performance (the limiting potential of Ir<sub>3</sub>Ti<sub>1</sub> can reach −0.22 V). Machine learning models further clarify the synergistic mechanism, where the geometric configurations of clusters serve as critical features for modulating the catalytic activity of single-atom sites, whereas the electronic structures of single atoms directly govern the reactivity of cluster sites. This DFT-machine learning approach provides theoretical guidelines for catalyst design and a predictive framework for efficient NO<sub>3</sub>RR electrocatalysts.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 842-851"},"PeriodicalIF":14.9,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent advances in the properties, synthesis, and applications of oriented composite phase change materials 取向复合相变材料的性能、合成及应用研究进展

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-22 DOI: 10.1016/j.jechem.2025.09.014

Jun Tong, Zui Tao, Wenjie Hou, Chaoxing Yang, Tiantian Yuan, Huimin Liao, Xiubing Huang, Ge Wang

{"title":"Recent advances in the properties, synthesis, and applications of oriented composite phase change materials","authors":"Jun Tong, Zui Tao, Wenjie Hou, Chaoxing Yang, Tiantian Yuan, Huimin Liao, Xiubing Huang, Ge Wang","doi":"10.1016/j.jechem.2025.09.014","DOIUrl":"10.1016/j.jechem.2025.09.014","url":null,"abstract":"<div><div>In the context of the global energy low-carbon transition, phase change energy storage technology becomes a key technology to solve the problem of intermittent renewable energy. Oriented phase change composites (OCPCMs) receive widespread attention in practical energy storage applications due to their unique oriented thermally conductive structure, which achieves significant thermal conductivity enhancement in specific directions while retaining the high energy storage capacity of the phase change components. This review systematically summarizes the overall analysis of OCPCMs from synthesis and preparation to application scenarios in recent years. Herein, we introduce the analysis of the heat transfer mechanism of the materials and explore the advantages of the oriented structure in OCPCMs in the heat transfer behavior from a bionic perspective. We then focus on summarizing and generalizing the methods for preparing OCPCMs, giving suggestions for suitable methods according to different scenarios. Besides, we discuss the application of finite element simulation methods to the monitoring of the thermal management behavior of OCPCMs, and look into the potential future application areas of such materials. Finally, it is hoped that this review will provide guidance for the academic community in developing high-performance OCPCMs.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 902-944"},"PeriodicalIF":14.9,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145268388","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Excellent ultrahigh voltage performance of a layered cathode supported by a sacrificial layer arising from deep selenium modification 由深度硒修饰形成的牺牲层支撑的层状阴极具有优异的超高电压性能

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-20 DOI: 10.1016/j.jechem.2025.09.016

Yan Zhu , Jian Fu , Jingwei Hu , Xinxiong Zeng , Zhengjie Huang , Bing Zhang , Xiaocheng Li , Wei Nie , Ning Wang , Xihao Chen

{"title":"Excellent ultrahigh voltage performance of a layered cathode supported by a sacrificial layer arising from deep selenium modification","authors":"Yan Zhu , Jian Fu , Jingwei Hu , Xinxiong Zeng , Zhengjie Huang , Bing Zhang , Xiaocheng Li , Wei Nie , Ning Wang , Xihao Chen","doi":"10.1016/j.jechem.2025.09.016","DOIUrl":"10.1016/j.jechem.2025.09.016","url":null,"abstract":"<div><div>The implementation of multifunctional application scenarios for mobile terminal devices has increased the energy density requirements of batteries. Increasing the charging voltage can rapidly increase the specific capacity of layered transition metal oxides; however, it also exacerbates the release of lattice oxygen and the contraction of the unit cell. Ternary materials are designed in a secondary particle state to meet the requirements of power battery applications. Therefore, to create ternary materials that can operate under ultrahigh voltages, attention should be given to both surface modification and particle integrity maintenance. By utilizing elemental selenium (Se) with a low melting point, easy sublimation, and multiple variable valence states, deep grain boundary modification was implemented inside the particles. The performance of the cathode material was evaluated through pouch cells, and the improvement mechanism was explored through molecular dynamics simulation calculations. Under the protection of a three-dimensional Se-rich modified layer, LiNi<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> achieved stable operation at ultrahigh voltages (4.6 V vs. Li/Li<sup>+</sup>); a sacrificial protection mechanism based on the chronic decomposition of the Se-rich layer was proposed to explain the efficacy of Se modification in stabilizing ternary materials. This deep grain boundary modification based on elemental Se provides a new solution for the ultrahigh-voltage operation of transition metal oxides and provides a scientific basis and technical support for solving the interface contact problem of all-solid-state batteries.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 852-860"},"PeriodicalIF":14.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rationally designed nickel-cobalt oxide/sulfide heterostructure for high-performance oxygen evolution reaction and anion exchange membrane water electrolysis 合理设计镍钴氧化物/硫化物异质结构，用于高性能析氧反应和阴离子交换膜电解

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-20 DOI: 10.1016/j.jechem.2025.09.015

Hyeonji Kwon, Hyeongseok Seo, Siyeon Kang, Sang Eun Shim, Kyeongseok Min, Sung-Hyeon Baeck

{"title":"Rationally designed nickel-cobalt oxide/sulfide heterostructure for high-performance oxygen evolution reaction and anion exchange membrane water electrolysis","authors":"Hyeonji Kwon, Hyeongseok Seo, Siyeon Kang, Sang Eun Shim, Kyeongseok Min, Sung-Hyeon Baeck","doi":"10.1016/j.jechem.2025.09.015","DOIUrl":"10.1016/j.jechem.2025.09.015","url":null,"abstract":"<div><div>To realize the practical application of anion exchange membrane water electrolysis (AEMWE), it is essential to develop highly active, durable, and cost-effective electrocatalyst for oxygen evolution reaction (OER). Herein, we report a hollow-structured Ni<em><sub>x</sub></em>Co<sub>1−</sub><em><sub>x</sub></em>O/Ni<sub>3</sub>S<sub>2</sub>/Co<sub>9</sub>S<sub>8</sub> heterostructure synthesized via sequential template-assisted growth, thermal oxidation, and controlled sulfidation process. The abundant bimetallic heterointerfaces not only provide additional active sites but also promote electronic modulation via charge redistribution. Additionally, the porous and hollow architecture enhances active surface area and mass transfer ability, thereby increasing the number of accessible active sites for alkaline OER. As a result, the prepared electrocatalyst achieves low overpotential of 310 mV at 10 mA cm<sup>−2</sup> and small Tafel slope of 55.94 mV dec<sup>−1</sup>, demonstrating the exceptional electrocatalytic performance for alkaline OER. When integrated as the anode in an AEMWE cell, it delivers outstanding performance with only 1.657 V at 1.0 A cm<sup>−2</sup> and reaches high current density of 5.0 A cm<sup>−2</sup> at 1.989 V, surpassing those of commercial RuO<sub>2</sub>. The cell also shows excellent long-term durability over 100 h with minimal degradation. This study highlights the strong potential of rationally engineered oxide/sulfide heterostructures for next-generation alkaline water electrolysis.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 955-966"},"PeriodicalIF":14.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145268392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Local charge redistribution-induced OER mechanism switching in RuO2-based catalysts for efficient PEM electrolysis 基于ruo2的高效PEM电解催化剂中局部电荷再分配诱导的OER机制切换

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-20 DOI: 10.1016/j.jechem.2025.08.098

Xuyan Zhou , Zijie Yang , Yinnan Qian , Zhaoyan Luo , Lei Zhang , Qianling Zhang , Chuanxin He , Zhengtang Luo , Xiangzhong Ren

{"title":"Local charge redistribution-induced OER mechanism switching in RuO2-based catalysts for efficient PEM electrolysis","authors":"Xuyan Zhou , Zijie Yang , Yinnan Qian , Zhaoyan Luo , Lei Zhang , Qianling Zhang , Chuanxin He , Zhengtang Luo , Xiangzhong Ren","doi":"10.1016/j.jechem.2025.08.098","DOIUrl":"10.1016/j.jechem.2025.08.098","url":null,"abstract":"<div><div>Oxygen evolution reaction (OER) is widely recognized as a bottleneck of water electrolysis. To determine the underlying reaction mechanisms, particularly the relative contribution of the adsorbate evolution mechanism (AEM) and lattice-oxygen participation mechanism (LOM), we conduct a comprehensive investigation combining Density Functional Theory (DFT) calculations and experimental validation. Our theoretical analysis of doped RuO<sub>2</sub> catalysts reveals that heteroatom doping (Ni, Cu, and Zn) induces significant local charge transfer, leading to the increased charge state of Ru and the downshifted <em>d</em>-band center. This, in turn, enables the mechanism switching from the conventional AEM to the more efficient LOM, and finally improves OER activity. We also establish a simple yet powerful descriptor, <em>N</em><sub>e</sub> of Ru (representing charge density of Ru sites), which enables accurate prediction of both catalytic activity and stability. Guided by these theoretical predictions, we successfully synthesize a Ni-doped RuO<sub>2</sub> catalyst, which exhibits excellent OER activity and stability in acidic media, achieving an overpotential of just 156 mV and maintaining stability for 4000 h at 10 mA cm<sup>−2</sup>, significantly surpassing the performance of the commercial RuO<sub>2</sub>. These findings not only provide fundamental insights into the mechanism-switching behavior in OER catalysis but also offer a practical strategy for designing high-performance, stable electrocatalysts for acidic water electrolysis.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 967-976"},"PeriodicalIF":14.9,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145268393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Intermediate phase regulation in Ni-rich cathodes via soft oxidation-lithiation for enhanced electrochemical performance 通过软氧化-锂化技术调节富镍阴极的中间相以提高电化学性能

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-19 DOI: 10.1016/j.jechem.2025.09.011

Shijie Jiang , Jiachao Yang , Yunjiao Li , Zhouliang Tan , Shuaipeng Hao , Jianpeng Peng , Zhenjiang He , Shuaiwei Liu , Jiawei Pan , Weijia Tang , Changlong Lei , Guangsheng Huo , Yi Cheng

{"title":"Intermediate phase regulation in Ni-rich cathodes via soft oxidation-lithiation for enhanced electrochemical performance","authors":"Shijie Jiang , Jiachao Yang , Yunjiao Li , Zhouliang Tan , Shuaipeng Hao , Jianpeng Peng , Zhenjiang He , Shuaiwei Liu , Jiawei Pan , Weijia Tang , Changlong Lei , Guangsheng Huo , Yi Cheng","doi":"10.1016/j.jechem.2025.09.011","DOIUrl":"10.1016/j.jechem.2025.09.011","url":null,"abstract":"<div><div>Cation disordering is a common issue in Ni-rich cathodes that significantly degrades cycle life and compromises safety. The cubic rock-salt phase formation and the slow oxidation kinetics of Ni<sup>2+</sup> during solid-state sintering are widely recognized as the principal causes of these structural defects. To solve this issue, a topotactic soft-chemical precursor engineering strategy is proposed for use in aqueous solution. By utilizing the layered structure of the precursor, this method allows for selective proton extraction and efficient Ni<sup>2+</sup> oxidation, along with rapid Li<sup>+</sup> intercalation to form a layered lithiated intermediate. This intermediate crystallizes without further phase transitions during subsequent heat treatment, preventing structural defects caused by complex phase evolution and slow ion diffusion. The resulting cathode exhibits a long-range ordered layered structure and a uniform phase distribution, enabling efficient Li<sup>+</sup> insertion and extraction. Electrochemical tests reveal a high discharge capacity of 229.6 mAh g<sup>−1</sup> and an initial coulombic efficiency of 95.77 % at 0.1 C, greatly exceeding the performance of a conventionally synthesized cathode (210.3 mAh g<sup>−1</sup>, 88.93 %). Improved Li<sup>+</sup> transport kinetics reduces phase-transition hysteresis and alleviates stress concentration, resulting in better cycling stability with a capacity retention of 85.3 % after 300 cycles, compared to 61.5 % for the conventional sample. This work presents a scalable and effective synthesis route for Ni-rich cathodes with reduced structural disorder and extended lifespan, providing valuable insights into how the regulation of intermediate phases influences electrochemical performance in high-performance Ni-rich cathodes.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 869-879"},"PeriodicalIF":14.9,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145268391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanistic insights into methanol conversion and methanol-mediated tandem catalysis toward hydrocarbons 甲醇转化和甲醇介导的串联催化对碳氢化合物的机理研究

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-17 DOI: 10.1016/j.jechem.2025.09.007

Jiahui He , Guo Tian , Duohua Liao , Zonglong Li , Yu Cui , Fei Wei , Chunyang Zeng , Chenxi Zhang

{"title":"Mechanistic insights into methanol conversion and methanol-mediated tandem catalysis toward hydrocarbons","authors":"Jiahui He , Guo Tian , Duohua Liao , Zonglong Li , Yu Cui , Fei Wei , Chunyang Zeng , Chenxi Zhang","doi":"10.1016/j.jechem.2025.09.007","DOIUrl":"10.1016/j.jechem.2025.09.007","url":null,"abstract":"<div><div>Methanol, a crucial C1 intermediate, bridges traditional fossil-based chemical processes with emerging sustainable catalytic technologies by serving as both a versatile hydrogenation product from CO/CO<sub>2</sub> and an active intermediate for hydrocarbon synthesis. Despite significant progress in methanol-to-hydrocarbon (MTH) conversion, a comprehensive understanding of reaction mechanisms remains essential to enhance catalyst design and industrial applicability. This review critically synthesizes recent advances in mechanistic insights related to methanol conversion and methanol-mediated catalytic processes. Firstly, we systematically outline key reaction pathways involved in initial carbon–carbon (C–C) bond formation through direct and indirect mechanisms, emphasizing significant breakthroughs from spectroscopic analyses and theoretical calculations. Subsequently, we highlight the autocatalytic characteristics and dual-cycle mechanisms underlying MTH processes, critically evaluating the roles of zeolite structures, pore sizes, topology, and acidity in governing product selectivity and catalyst stability. Additionally, we discuss cutting-edge developments in tandem catalytic systems employing methanol as a pivotal intermediate for CO<em><sub>x</sub></em> hydrogenation, emphasizing the transferable mechanistic principles and catalytic insights. Finally, we identify future research directions, including elucidating precise hydrocarbon pool (HCP) intermediates, optimizing zeolite structures through computational-guided design, and developing robust catalytic systems leveraging advanced characterization methods and artificial intelligence. By integrating multidisciplinary approaches from catalytic science, materials engineering, and reaction engineering, this review provides actionable guidance towards rational design and optimization of advanced catalytic systems for efficient methanol conversion processes.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 778-803"},"PeriodicalIF":14.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Boosting ammonium-ion diffusion and cycling stability in PBAs via hydrogen bonding with interstitial water 通过与间隙水的氢键增强氨离子在多环芳烃中的扩散和循环稳定性

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-17 DOI: 10.1016/j.jechem.2025.09.008

Zhuofan Chen , Jing Wen , Weifeng Huang , Da Wang , Chaoqun Shang , Min Yan , Pu Hu

{"title":"Boosting ammonium-ion diffusion and cycling stability in PBAs via hydrogen bonding with interstitial water","authors":"Zhuofan Chen , Jing Wen , Weifeng Huang , Da Wang , Chaoqun Shang , Min Yan , Pu Hu","doi":"10.1016/j.jechem.2025.09.008","DOIUrl":"10.1016/j.jechem.2025.09.008","url":null,"abstract":"<div><div>Prussian blue analogs (PBAs) have emerged as environmentally friendly and structurally tunable cathode materials for aqueous ammonium-ion batteries (AIBs). However, the fundamental role of crystalline H<sub>2</sub>O in regulating ammonium-ion storage and transport remains poorly understood. In this study, we present a comprehensive comparison between hydrated NH<sub>4</sub>NiHCF-H<sub>2</sub>O and its anhydrous counterpart NH<sub>4</sub>NiHCF, revealing the critical contribution of interstitial water to electrochemical performance. Structural and spectroscopic analyses confirm that interstitial water forms robust hydrogen bonds with NH<sub>4</sub><sup>+</sup> ions, stabilizing the PBA framework and mitigating structural degradation during cycling. Electrochemical measurements show that NH<sub>4</sub>NiHCF-H<sub>2</sub>O delivers a significantly higher specific capacity of 61 mA h g<sup>−1</sup> at 0.2 C and markedly improved rate performance compared to NH<sub>4</sub>NiHCF (48 mA h g<sup>−1</sup> at 0.2 C). Kinetic analysis reveals that interstitial water enhances NH<sub>4</sub><sup>+</sup> diffusion, as evidenced by higher diffusion coefficients. Furthermore, density functional theory (DFT) calculations demonstrate that crystal water acts as a hydrogen bond acceptor, preferentially interacting with NH<sub>4</sub><sup>+</sup> and reducing the migration energy barrier, thereby facilitating fast ion transport. This work provides fundamental insights into the role of crystal water in PBAs and offers a rational design strategy for improving the kinetics, structural stability of PBAs cathodes for AIBs.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 861-868"},"PeriodicalIF":14.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dual-timescale crystallization engineering enabling direct α-FAPbI3 formation for high-efficiency antisolvent-free perovskite solar cells 双时间尺度结晶工程使α-FAPbI3直接形成高效无溶剂钙钛矿太阳能电池

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-17 DOI: 10.1016/j.jechem.2025.09.010

Zhengyan He , Zhiqiang Zhang , Yongjia Li , Qilin Wei , Feng Liu , Mingwang Chang , Dan Huang , Shufang Zhang , Liang Wang , Qian Liu , William W. Yu

{"title":"Dual-timescale crystallization engineering enabling direct α-FAPbI3 formation for high-efficiency antisolvent-free perovskite solar cells","authors":"Zhengyan He , Zhiqiang Zhang , Yongjia Li , Qilin Wei , Feng Liu , Mingwang Chang , Dan Huang , Shufang Zhang , Liang Wang , Qian Liu , William W. Yu","doi":"10.1016/j.jechem.2025.09.010","DOIUrl":"10.1016/j.jechem.2025.09.010","url":null,"abstract":"<div><div>FAPbI<sub>3</sub> has been extensively employed in high-performance perovskite solar cells (PSCs) owing to its optimal bandgap and outstanding optoelectronic properties. Nevertheless, it readily undergoes the formation of a photo-inactive δ-phase during crystallization, and achieving high-quality α-phase films becomes even more challenging in antisolvent-free fabrication processes. This study introduces a crystallization control strategy based on 2-dimethylaminopyridine (2-DMAP) ligand engineering to establish a “fast nucleation-slow growth” dual-time-domain crystallization mechanism. 2-DMAP facilitates the formation of a functional intermediate phase (2-DMAP·PbI<sub>2</sub>·DMSO) that enables a direct transformation to the α-FAPbI<sub>3</sub> phase and effectively suppresses the δ-phase pathway. Theoretical calculations and systematic experimental characterizations demonstrate that 2-DMAP exhibits stronger binding affinity and a greater charge polarization effect than dimethylsulfoxide (DMSO). This promotes the formation of high-density nuclei during spin coating and delays excessive grain growth during annealing, leading to perovskite films with improved crystallinity, fewer defects, and longer carrier lifetimes. As a result, an antisolvent-free PSC device was successfully fabricated, achieving a power conversion efficiency (PCE) of 25.10 %, one of the highest reported for antisolvent-free spin-coating systems. Under ISOS-L-1 standard conditions, the device retained 84.78 % of its initial efficiency after 1500 h of continuous illumination, demonstrating excellent operational stability. Moreover, it exhibited remarkable long-term stability under harsh humid and thermal conditions. This work offers a valuable strategy for the large-scale fabrication of high-performance and antisolvent-free PSCs.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 891-901"},"PeriodicalIF":14.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145268390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

MELODI: An explainable machine learning method for mechanistic disentanglement of battery calendar aging MELODI：一种可解释的机器学习方法，用于机械解决电池日历老化问题

IF 14.9 1区化学

Journal of Energy Chemistry Pub Date : 2025-09-16 DOI: 10.1016/j.jechem.2025.09.006

Wenkai Ye , Xiaoru Chen , Xu Hao , Yilin Xie , Fuda Gong , Liangxi He , Xuebing Han , Hewu Wang , Minggao Ouyang

{"title":"MELODI: An explainable machine learning method for mechanistic disentanglement of battery calendar aging","authors":"Wenkai Ye , Xiaoru Chen , Xu Hao , Yilin Xie , Fuda Gong , Liangxi He , Xuebing Han , Hewu Wang , Minggao Ouyang","doi":"10.1016/j.jechem.2025.09.006","DOIUrl":"10.1016/j.jechem.2025.09.006","url":null,"abstract":"<div><div>Lithium-ion batteries (LIBs) are widely deployed, from grid-scale storage to electric vehicles. LIBs remain stationary most of their service life, where calendar aging degrades capacity. Understanding the mechanisms of LIB calendar aging is crucial for extending battery lifespan. However, LIB calendar aging is influenced by multiple factors, including battery material, its state, and storage environment. Calendar aging experiments are also time-consuming, costly, and lack standardized testing conditions. This study employs a data-driven approach to establish a cross-scale database linking materials, side-reaction mechanisms, and calendar aging of LIBs. MELODI (Mechanism-informed, Explainable, Learning-based Optimization for Degradation Identification) is proposed to identify calendar aging mechanisms and quantify the effects of multi-scale factors. Results reveal that cathode material loss drives up to 91.42 % of calendar aging degradation in high-nickel (Ni) batteries, while solid electrolyte interphase growth dominates in lithium iron phosphate (LFP) and low-Ni batteries, contributing up to 82.43 % of degradation in LFP batteries and 99.10 % of decay in low-Ni batteries, respectively. This study systematically quantifies calendar aging in commercial LIBs under varying materials, states of charge, and temperatures. These findings offer quantitative guidance for experimental design or battery use, and implications for emerging applications like aerial robotics, vehicle-to-grid, and embodied intelligence systems.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"112 ","pages":"Pages 804-813"},"PeriodicalIF":14.9,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0