Journal of Energy Chemistry最新文献

{"title":"Radical characteristic reactions in lignin pyrolysis: Aryl migration on linkages and substituents","authors":"Wenluan Xie ,&nbsp;Bin Hu ,&nbsp;Guanzheng Zhou ,&nbsp;Ji Liu ,&nbsp;Zhimo Fang ,&nbsp;Zhenxi Zhang ,&nbsp;Xiaoyan Jiang ,&nbsp;Qiang Lu","doi":"10.1016/j.jechem.2025.06.007","DOIUrl":"10.1016/j.jechem.2025.06.007","url":null,"abstract":"<div><div>Lignin pyrolysis leads to the formation of diverse phenolic products that bear structural similarities to natural lignin, and the related mechanism has been widely explored based on the linkage cleavage-involved reactions. However, some unusual pyrolytic products exhibiting significant structure deviations from lignin, such as aldehydes, remain obscure in mechanism due to long-standing neglect of their formation pathways. The present work found the pivotal role of aryl migration, a special radical-mediated rearrangement process, in governing the formation of these atypical products for the first time. Herein, density functional theory calculations, electronic structure analyses, and pyrolysis experiments were combined to investigate rearrangement patterns and prerequisite structural characteristics of aryl migration by employing typical radicals derived from linkages and substituents of lignin as models. The results indicate that the radical with an unpaired electron located on the second atom of the aromatic side chain can undergo three-membered aryl 1,2-migration triggered by exo cyclization with the best superiority, determining the generation of aldehydes, alkenes, and other products through subsequent cleavage reactions. A clear correlation among the initial geometric and electronic structures of lignin, the patterns and types of aryl migration, the energy barriers, and the end products was established. This study contributes to systematically elucidating rearrangement mechanisms and constructing a more comprehensive lignin pyrolysis mechanism network.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 692-701"},"PeriodicalIF":13.1,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491386","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}

{"title":"Synergetic modulation of bulk ion conduction and interface chemistry in polymer-based all-solid-state lithium metal batteries","authors":"Yufeng Ren,&nbsp;Junhong Guo,&nbsp;Suli Chen,&nbsp;Tianxi Liu","doi":"10.1016/j.jechem.2025.05.062","DOIUrl":"10.1016/j.jechem.2025.05.062","url":null,"abstract":"<div><div>Solid polymer electrolytes (SPEs) are considered one of the most promising materials for all-solid-state lithium metal batteries (ASSLMBs) due to their facile processability. However, developing SPEs with both high ionic conductivity and interfacial stability remains a challenge. Here, a donor–acceptor (D-A) like solid plasticizer, tris(pentafluorophenyl)borane (TPFPB), containing electron-rich F atoms and electron-deficient B sites, was introduced to regulate the ion transport behavior and interfacial chemistry of polyethylene oxide (PEO)-based SPEs. Owing to the multiple ion–dipole interactions (F‧‧‧Li⁺‧‧‧TFSI⁻ and B‧‧‧TFSI⁻‧‧‧Li⁺) between the TPFPB molecule and Li salts, a multimodal electrolyte environment featuring more free Li⁺ and trapped TFSI⁻ anions was generated, which cooperates with the reduced crystallinity of PEO, significantly facilitating the rapid migration of Li⁺. More importantly, TPFPB tends to be preferentially reduced to form a stable inorganic-rich solid electrolyte interphase on the Li-metal anode, ensuring uniform Li plating/stripping behavior. Thus, the TPFPB-modulated SPEs system achieves a high Li⁺ conductivity of 0.74 mS cm⁻¹ and effectively suppresses dendrite growth, which enables a long-cycle dendrite-free Li/Li symmetric cell for over 5000 h, and remarkable electrochemical performance has been further validated in operational ASSLMBs. The findings in this work would inspire efforts to develop high-performance SPEs for all-solid-state alkali-metal batteries.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 681-691"},"PeriodicalIF":13.1,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491528","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}

{"title":"Ceria-driven synergistic nourishment of polarized silver overcoming the trade-off between faradaic efficiency and current density for CO2 electroreduction to CO","authors":"Meiting Lu ,&nbsp;Zhihao Wang ,&nbsp;Tong Shen ,&nbsp;Yuanyuan Wang ,&nbsp;Bianlin Luo ,&nbsp;Zichen Song ,&nbsp;Wenqian Wang ,&nbsp;Zhimin Chen ,&nbsp;Zhiyu Ren","doi":"10.1016/j.jechem.2025.05.061","DOIUrl":"10.1016/j.jechem.2025.05.061","url":null,"abstract":"<div><div>Although the potential of microenvironment modulation to enhance electricity-driven CO₂ reduction has been recognized, substantial challenges remain, particularly in effectively integrating multiple favorable microenvironments. Herein, we synthesize CeO₂ with abundant oxygen vacancies to effectively disperse and anchor small-sized Ag₂O nanoparticles (Ag₂O/Vo-CeO₂). Vo-CeO₂ acts as a multifunctional modulator, regulating both the reaction microenvironment and the electronic structure of Ag sites, thereby boosting CO₂ reduction (CO₂RR) efficiency. Its strong CO₂ adsorption and H₂O dissociation capabilities facilitate the supply of CO₂ and active *H species to Ag sites. The electron-withdrawing effect of Vo-CeO₂ induces polarization at interfacial Ag sites, generating Ag<em>^δ</em>⁺ species that enhance CO₂ affinity and activation. Moreover, the electronic coupling between Vo-CeO₂ and Ag upshifts the <em>d</em>-band center of Ag, optimizing COOH binding and lowering the thermodynamic barrier of the potential-determining step. Ag₂O/Vo-CeO₂ delivers a consistently high Faraday efficiency (FE) of over 99% for CO production even at industrially current density (up to 365 mA cm⁻² herein), and the operational potential window spans an astonishing 1700 mV (FE &gt;95%). The unprecedented activity, which overcomes the trade-off between the selectivity and current density for CO₂RR, outperforms state-of-the-art Ag-based catalysts reported to date. These findings offer a promising pathway to develop robust CO₂RR catalysts and present an engineering strategy for constructing the optimal microenvironment of active sites via the synergistic effects of multifunctional modulation.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 590-601"},"PeriodicalIF":13.1,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480116","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}

{"title":"Targeting stability: Recent progress and perspectives on both anode and cathode interface of halide solid electrolytes","authors":"Nan Zhang ,&nbsp;Xing-Qi Chen ,&nbsp;Xiaoting Lin ,&nbsp;Peng-Fei Wang ,&nbsp;Zong-Lin Liu ,&nbsp;Jie Shu ,&nbsp;Ping He ,&nbsp;Ting-Feng Yi","doi":"10.1016/j.jechem.2025.05.060","DOIUrl":"10.1016/j.jechem.2025.05.060","url":null,"abstract":"<div><div>Halide solid-state electrolytes (SSEs) have become a new research focus for all-solid-state batteries because of their significant safety advantages, high ionic conductivity, high-voltage stability, and good ductility. Nonetheless, stability issues are a key barrier to their practical application. In past reports, the analysis of halide electrolyte stability and its enhancement methods lacked relevance, which limited the design and optimization of halide solid electrolytes. This review focus on stability issues from a chemical, electrochemical, and interfacial point of view, with particular emphasis on the interaction of halide SSEs with anode and cathode interfaces. By focusing on innovative strategies to address the stability issue, this paper aims to further deepen the understanding and development of halide all-solid-state batteries by proposing to focus research efforts on improving their stability in order to address their inherent challenges and match higher voltage cathodes, paving the way for their wider application in the next generation of energy storage technologies.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 497-517"},"PeriodicalIF":13.1,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314006","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}

{"title":"Artificial intelligence high-throughput prediction building dataset to enhance the interpretability of hybrid halide perovskite bandgap","authors":"Wenning Chen ,&nbsp;Jungchul Yun ,&nbsp;Doyun Im ,&nbsp;Sijia Li ,&nbsp;Kelvian T. Mularso ,&nbsp;Jihun Nam ,&nbsp;Bonghyun Jo ,&nbsp;Sangwook Lee ,&nbsp;Hyun Suk Jung","doi":"10.1016/j.jechem.2025.05.059","DOIUrl":"10.1016/j.jechem.2025.05.059","url":null,"abstract":"<div><div>The bandgap is a key parameter for understanding and designing hybrid perovskite material properties, as well as developing photovoltaic devices. Traditional bandgap calculation methods like ultraviolet-visible spectroscopy and first-principles calculations are time- and power-consuming, not to mention capturing bandgap change mechanisms for hybrid perovskite materials across a wide range of unknown space. In the present work, an artificial intelligence ensemble comprising two classifiers (with F1 scores of 0.9125 and 0.925) and a regressor (with mean squared error of 0.0014 eV) is constructed to achieve high-precision prediction of the bandgap. The bandgap perovskite dataset is established through high-throughput prediction of bandgaps by the ensemble. Based on the self-built dataset, partial dependence analysis (PDA) is developed to interpret the bandgap influential mechanism. Meanwhile, an interpretable mathematical model with an <em>R</em>² of 0.8417 is generated using the genetic programming symbolic regression (GPSR) technique. The constructed PDA maps agree well with the Shapley Additive exPlanations, the GPSR model, and experiment verification. Through PDA, we reveal the boundary effect, the bowing effect, and their evolution trends with key descriptors.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 649-661"},"PeriodicalIF":13.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491637","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}

{"title":"Nanosizing enhancement of hydrogen storage performance and mechanism in Mg-based materials: Nano-substrate modulation, nano-catalyst construction, and nano-catalytic mechanisms","authors":"Duode Zhao ,&nbsp;Xiaojiang Hou ,&nbsp;Yu Ge ,&nbsp;Dongfeng Sun ,&nbsp;Danting Li ,&nbsp;Chenlu Wang ,&nbsp;Xinlei Xie ,&nbsp;Peixuan Zhu ,&nbsp;Xiaohui Ye ,&nbsp;Guoquan Suo ,&nbsp;Yanling Yang","doi":"10.1016/j.jechem.2025.06.005","DOIUrl":"10.1016/j.jechem.2025.06.005","url":null,"abstract":"<div><div>The magnesium-based materials are acknowledged as one of the most promising solid-state hydrogen storage mediums, attributed to their superior hydrogen storage capacity. Nevertheless, challenges such as sluggish kinetics, thermodynamic stability, inadequate cycling stability, and difficulties in activation impede the commercial utilization of Mg-based composites. Research indicates that reducing material dimensions to the nanoscale represents an efficacious strategy to address these issues. In this work, we systematically analyze the impact of nanosizing on Mg-based composites from three perspectives: nano-substrate modulation, nano-catalyst construction, and nano-catalytic mechanism. This analysis aims to provide guidance for the optimization and development of nanosizing strategies. For the regulation of nanosizing of Mg-based composites, the nanosizing of multi-element micro-alloyed Mg-rich systems, the integrated synthesis of multi-element multi-component nano-catalysts, and the coexistence of multiple nano-catalytic mechanisms are proposed in the light of the current state of the art research, artificial intelligence technology, and advanced characterization technology to achieve efficient, multidimensional, and simultaneous regulation of the hydrogen storage performance of Mg-based composites. This paper also envisions future directions and potential applications, emphasizing the importance of interdisciplinary approaches that integrate material science, chemistry, and computational modeling to overcome existing limitations and unlock the full potential of Mg-based hydrogen storage technologies.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 609-636"},"PeriodicalIF":13.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480118","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}

{"title":"Hydrogen generated from binders: An overlooked thermal runaway source in lithium-ion batteries","authors":"Kai Chen ,&nbsp;Dian Zhang ,&nbsp;Jia-Xin Guo ,&nbsp;Feng Jiang ,&nbsp;Nailu Shen ,&nbsp;Xiaohui Yan ,&nbsp;Wenjie Zhang ,&nbsp;Ning Zhu ,&nbsp;Lungang Chen ,&nbsp;Yang Zhou ,&nbsp;Zhiyang Lyu ,&nbsp;Guohui Xiao ,&nbsp;Xin Shen ,&nbsp;Xin-Bing Cheng ,&nbsp;Yuping Wu","doi":"10.1016/j.jechem.2025.06.004","DOIUrl":"10.1016/j.jechem.2025.06.004","url":null,"abstract":"<div><div>Anode binders undergo decomposition during thermal runaway, generating highly flammable and explosive hydrogen, which poses a significant threat to the safety of lithium-ion batteries. However, the binder due to its relatively small proportion is often overlooked in terms of its importance. This study elucidates the universal mechanism of hydrogen generation from the decomposition of binders and identifies the hydrogen-containing chemical bonds within the molecular structure of binders as the fundamental sources of hydrogen. The Fourier transform infrared spectroscopy of six commonly used binders reveals that five of them possess hydrogen-containing chemical bonds, indicating a potential for hydrogen generation, whereas the polytetrafluoroethylene binder lacks such bonds and cannot generate hydrogen. Differential scanning calorimetry is employed to compare the decomposition of these binders and their reaction with lithiated graphite. The results demonstrate that cyclic molecular structures not only enhance thermal stability but also increase the difficulty of hydrogen generation. Moreover, binders devoid of hydrogen atoms exhibit superior thermal stability and completely eliminate the risk of hydrogen generation. These findings provide critical insights into the molecular design of binders, offering promising strategies to mitigate or prevent hydrogen generation from binder decomposition and thereby substantially improve the safety of lithium-ion batteries.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 602-608"},"PeriodicalIF":13.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480117","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}

{"title":"Electro-reforming for green hydrogen: technological frontiers and systemic challenges","authors":"Zhiwen Lu ,&nbsp;Zhenhai Wen","doi":"10.1016/j.jechem.2025.05.055","DOIUrl":"10.1016/j.jechem.2025.05.055","url":null,"abstract":"","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 528-530"},"PeriodicalIF":13.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314005","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}

{"title":"Dual DRT-based deconvolution of electrochemical signatures in perovskite solar cells","authors":"Raj Dashrath Patel ,&nbsp;Kirankumar J. Chaudhary ,&nbsp;Darshan Purohit ,&nbsp;Daniel Prochowicz ,&nbsp;Seckin Akin ,&nbsp;Abul Kalam ,&nbsp;Sakshum Khanna ,&nbsp;Siddhi Vinayak Pandey ,&nbsp;Pankaj Yadav","doi":"10.1016/j.jechem.2025.05.056","DOIUrl":"10.1016/j.jechem.2025.05.056","url":null,"abstract":"<div><div>We introduce a dual distribution of relaxation (DRT) based approach for analyzing electrochemical impedance spectroscopy (EIS) data in perovskite solar cells (PSCs), combining regression and classification with Bayesian model selection and Havriliak-Negami (HN) modeling to resolve spectra into discrete, Lorentzian-like peaks. This time-domain decomposition offers a powerful alternative for identifying underlying physical processes, such as charge transfer, trap-assisted recombination, and ionic migration by directly extracting characteristic relaxation times (<em>τ</em>). In contrast to traditional equivalent circuit fitting or conventional DRT methods, which often yield broad and overlapping Gaussian-like peaks, our method enables sharper resolution of individual electrochemical signatures. Furthermore, we validated the framework using simulated EIS spectra for two distinct system types, determining the optimal number of peaks (<em>Q</em>) through statistical model selection. Applied to experimental PSC data under varying bias conditions, the approach helps to identify the voltage-dependent relaxation processes, including fast charge transfer (<em>τ</em> ∼10⁻⁶ s), intermediate trap-mediated recombination (<em>τ</em> ∼10⁻² s), and slow ionic motion (<em>τ</em> ∼1 s). Lower-<em>Q</em> models fail to capture low-frequency features such as polarization and charge accumulation, while optimal <em>Q</em> yields accurate, physically meaningful representations of device behavior. This data-driven methodology highlights time-domain DRT as a rigorous and insightful tool for dissecting the complex kinetics that govern PSC performance.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 975-984"},"PeriodicalIF":13.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144702317","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}

{"title":"Investigation of concentration-dependent solvation structure evolution and glass transition in MgCl2 electrolytes: Implications for aqueous magnesium ion battery performance","authors":"Liyuan Jiang,&nbsp;Yulin Zhou,&nbsp;Yan Jiang,&nbsp;Zongyao Zhang,&nbsp;Zhengdao Li,&nbsp;Xinxin Zhao,&nbsp;Jianbao Wu","doi":"10.1016/j.jechem.2025.05.053","DOIUrl":"10.1016/j.jechem.2025.05.053","url":null,"abstract":"<div><div>The high safety of aqueous magnesium ion batteries (AMIBs) contrasts with their limited electrochemical performance. To overcome electrolyte-induced parasitic reactions, it is essential to understand the dynamic evolution of concentration-dependent metal ion solvation structures (MISSs). This study systematically reveals the solvation structure evolution of MgCl₂ aqueous solutions across a full concentration range (0–30 M) and its impact on electrochemical properties using molecular dynamics simulations and density functional theory calculations. Results indicate that six characteristic solvation configurations exist, exhibiting a dynamic, concentration-dependent inter-evolution defined as the solvation structure evolutionary processes (SSEP). The four-phase glass transition mechanism in solvation structure evolution is revealed by analyzing the percentage of each type of solvation structure in different concentrations. The study shows that conductivity is directly related to the dynamic transitions of dominant solvation structures, with a shift in the Mg²⁺ coordination mode—from octahedral through pentahedral intermediates to tetrahedral—revealing a concentration-dependent ion transport mechanism. At low concentrations, free-state stochastic diffusion predominates, reaching a maximum conductivity before transitioning to relay transport within a restricted network at high concentrations. Key contributions include: a general strategy for electrolyte design based on the solvation structure evolution process, which quantitatively correlates structural occupancy with migration properties, and the “Concentration Window” regulation model that balances high conductivity with reduced side reactions. These findings clarify the structural origins of anomalous conductivity in highly concentrated electrolytes and establish a mapping between microstructural evolution and macroscopic performance, providing a theoretical basis for engineering high-security electrolytes of AMIBs.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"109 ","pages":"Pages 466-478"},"PeriodicalIF":13.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297699","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}