Journal of Power Sources最新文献_第10页

A simplified measurement method for gas permeability in multilayer polymer electrolyte membranes 多层聚合物电解质膜透气性的一种简化测量方法

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-09 DOI: 10.1016/j.jpowsour.2026.239546

Norihiro Fukaya , Zulfi Al Rasyid Gautama , Takahisa Suzuki , Kazunari Sasaki , Masamichi Nishihara

{"title":"A simplified measurement method for gas permeability in multilayer polymer electrolyte membranes","authors":"Norihiro Fukaya , Zulfi Al Rasyid Gautama , Takahisa Suzuki , Kazunari Sasaki , Masamichi Nishihara","doi":"10.1016/j.jpowsour.2026.239546","DOIUrl":"10.1016/j.jpowsour.2026.239546","url":null,"abstract":"<div><div>Polymer electrolyte membranes (PEMs) play a crucial role in determining the performance and durability of polymer electrolyte membrane fuel cells (PEMFCs), particularly by regulating gas crossover and facilitating ion conduction. In this study, a simple measurement setup was developed using galvanic and semiconductor sensors to evaluate the oxygen and hydrogen permeabilities of multilayer PEMs under various humidity and temperature conditions. A sandwich-structured membrane (SSM), composed of a high-gas-barrier layer of poly(vinyl alcohol)/poly(vinyl sulfonic acid) (PVA/PVS) between two Nafion layers, was compared with a conventional Nafion membrane. The SSM exhibited reduced oxygen permeability and enhanced chemical durability by suppressing radical formation. Under identical conditions (90 °C, 30% relative humidity), oxygen permeability was reduced to approximately one-third that of the conventional Nafion membrane. However, under high humidity, the permeability increased owing to the swelling of the PVA/PVS interlayer. These findings emphasize the need to optimize the interlayer structure and polymer composition to address the challenges posed by humid operating conditions. The proposed measurement method provides a simple and practical approach for quantitatively evaluating gas transport in PEMs, thereby supporting the accelerated development of advanced membrane materials for PEMFC applications.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239546"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electrochemical proton injection and spillover: A perspective on high-conductivity pathways in ceria-based and related oxides 电化学质子注入和溢出：铈基及相关氧化物的高导电性途径

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-12 DOI: 10.1016/j.jpowsour.2026.239613

Junjiao Li , Deqiang Meng , M.A.K. Yousaf Shah , Sajid Rauf , Naveed Mushtaq , Muhammad Imran , Fei Wang , Yuzheng Lu

{"title":"Electrochemical proton injection and spillover: A perspective on high-conductivity pathways in ceria-based and related oxides","authors":"Junjiao Li , Deqiang Meng , M.A.K. Yousaf Shah , Sajid Rauf , Naveed Mushtaq , Muhammad Imran , Fei Wang , Yuzheng Lu","doi":"10.1016/j.jpowsour.2026.239613","DOIUrl":"10.1016/j.jpowsour.2026.239613","url":null,"abstract":"<div><div>Proton conduction in oxide materials is fundamental to the operation of advanced electrochemical energy devices such as proton ceramic fuel cells (PCFCs). Traditional understanding, dominated by hydration-based equilibrium models and the Grotthuss and Vehicle mechanisms, has long imposed a fundamental ceiling on achievable proton conductivity. This review highlights an emerging framework that complements static defect chemistry by emphasizing the critical role of dynamic, field-driven processes under operational conditions. We focus on the transformative mechanisms of Electrochemical Proton Injection (EPI) and Proton-Electron Spillover (PES), which operate under real device conditions.</div><div>EPI actively generates and injects protons at the anode via the hydrogen oxidation reaction, thereby bypassing the limitations of passive hydration. Concurrently, PES manifested as proton-coupled electron transfer (PCET), enables spatially decoupled yet redox-coupled transport, in which protons migrate along interfaces while electronic charge is balanced by redox-active species. Supported by advanced in situ characterization techniques, such as electrochemical impedance spectroscopy combined with the distribution of relaxation times (EIS-DRT), this framework demonstrates proton conductivities exceeding 0.1 S cm<sup>−1</sup> at lower temperatures (300–500 °C), shattering previously accepted limits. This perspective focuses on ceria-based fluorites and related perovskites as primary exemplars to critically analyze the EPI/PES framework, from which we distill general material parameters and explicit design principles for engineering interfacial proton transport in electrochemical devices.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239613"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Production scraps to raw materials: low-cost method for implementing lithium iron phosphate cathode scraps back to production lines 生产废渣为原料：采用低成本的方法实现磷酸铁锂正极废渣返回生产线

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-10 DOI: 10.1016/j.jpowsour.2026.239558

Lotta Liina Lassila , Martina Bruno , Carlotta Francia , Annukka Santasalo-Aarnio , Matteo Gandolfo , Silvia Fiore

{"title":"Production scraps to raw materials: low-cost method for implementing lithium iron phosphate cathode scraps back to production lines","authors":"Lotta Liina Lassila , Martina Bruno , Carlotta Francia , Annukka Santasalo-Aarnio , Matteo Gandolfo , Silvia Fiore","doi":"10.1016/j.jpowsour.2026.239558","DOIUrl":"10.1016/j.jpowsour.2026.239558","url":null,"abstract":"<div><div>In recent years, the increased production of lithium-ion batteries (LIBs) has been causing significant amounts of production scraps that require efficient, economical, and environmentally viable recycling methods. This study investigates strategies for integrating low-temperature direct recycling of lithium iron phosphate (LFP) production scraps into battery manufacturing. Scrap LFP cathode active material (CAM) was direct recycled at 200 °C in air and 400 °C in N<sub>2</sub>. The recycled CAM was blended in different amounts (100, 50, 30%-wt) with commercial CAM. Two slurry compositions were considered based on CAM: polyvinylidene fluoride: carbon black ratios (80:10:10 and 92:5:3), and coin cells were manufactured and tested. Results indicate that recycled CAM can be directly reprocessed in new batteries exhibiting excellent electrochemical performance (154 mAh g<sup>−1</sup>, equivalent to pristine material) when the slurry included 30%-wt CAM recycled at 200 °C in air and 100%-wt CAM recycled at 400 °C in N<sub>2</sub>. Compared to virgin slurry material cost (9.06 €/kg<sub>slurry</sub>) and environmental impact (8.27 kg CO<sub>2</sub>/kg<sub>slurry</sub>), incorporating 30%-wt CAM recycled at 200 °C in air reduced costs to 6.59 €/kg<sub>Slurry</sub> and emissions to 6.21 kgCO<sub>2</sub>/kg<sub>slurry</sub>, and 100%-wt CAM recycled at 400 °C in N<sub>2</sub> corresponded to 3.77 €/kg<sub>Slurry</sub> and 2.45 kgCO<sub>2</sub>/kg<sub>slurry</sub>. These findings clearly demonstrate that closed-loop integration of low-temperature direct recycling of LFP cathode scraps into cell manufacturing reduces material costs and environmental impact while maintaining high electrochemical performance.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239558"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhancement of lithium-oxygen battery electrolytes using propylene oxide and its halides: Synergism between computations and experiments 使用环氧丙烷及其卤化物增强锂氧电池电解质：计算与实验之间的协同作用

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-11 DOI: 10.1016/j.jpowsour.2026.239581

Liwei Su , Kexin Cai , Lei Zhang , Hao Wu , Huan Chen , Lianbang Wang , Haifeng Lu

{"title":"Enhancement of lithium-oxygen battery electrolytes using propylene oxide and its halides: Synergism between computations and experiments","authors":"Liwei Su , Kexin Cai , Lei Zhang , Hao Wu , Huan Chen , Lianbang Wang , Haifeng Lu","doi":"10.1016/j.jpowsour.2026.239581","DOIUrl":"10.1016/j.jpowsour.2026.239581","url":null,"abstract":"<div><div>Currently, lithium-oxygen batteries (LOBs) suffer from unstable electrolytes, sluggish oxygen reaction kinetics, and lithium anode corrosion. This work systematically investigates propylene oxide and its halide additives, particularly epichlorohydrin (ECH), to modulate solid-liquid-gas interfaces and electrolyte properties. ECH enhances Li<sup>+</sup> diffusion, alters Li-O reaction pathways, and suppresses Li dendrite growth. Batteries with ECH achieve an ultralow initial overpotential (∼0.2 V), a high discharge capacity of 11752 mAh g<sup>-1</sup>, and over 40 cycles at a limited capacity of 1000 mAh g<sup>-1</sup>. Combined DFT and experimental studies reveal that ECH regulates Li<sup>+</sup> solvation, participates in forming a protective anode SEI layer, and leads to a new discharge product, ECH·LiO<sub>2</sub>, reducing the initial overpotential to 0.16 V. This work reveals the synergistic mechanism of multifunctional electrolyte additives, offering a feasible path to achieve LOBs with long cycle life and high energy density.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239581"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Silicon-doped MnFe layered double hydroxide electrocatalysts with M-O-Si bonding for stable methanol-to-formate conversion via surface reconstruction and bulk phase stability enhancement 掺硅MnFe层状双氢氧化物电催化剂的M-O-Si键合通过表面重构和体相稳定性增强实现甲醇到甲酸酯的稳定转化

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-12 DOI: 10.1016/j.jpowsour.2026.239612

Baohong Xie , Ying Tang , Pei Chen , Jing Xie , Yaxin Sun , Yunxia Zhao , Zhen Yang , Jingwen Pu , Qian Yang , Tiantian Wang , Lili Zhang , Feng Yu

{"title":"Silicon-doped MnFe layered double hydroxide electrocatalysts with M-O-Si bonding for stable methanol-to-formate conversion via surface reconstruction and bulk phase stability enhancement","authors":"Baohong Xie , Ying Tang , Pei Chen , Jing Xie , Yaxin Sun , Yunxia Zhao , Zhen Yang , Jingwen Pu , Qian Yang , Tiantian Wang , Lili Zhang , Feng Yu","doi":"10.1016/j.jpowsour.2026.239612","DOIUrl":"10.1016/j.jpowsour.2026.239612","url":null,"abstract":"<div><div>The methanol oxidation reaction (MOR) provides a low-energy pathway for hydrogen production by replacing the anodic oxygen evolution reaction. However, the operational stability of non-precious metal catalysts is critically limited by metal leaching. Herein, we report that silicon doping effectively addresses this issue in a model MnFe-LDH catalyst. The optimized Si-MnFe-LDH/NF electrode requires potentials of only 1.347 and 1.419 V to achieve 10 and 100 mA cm<sup>−2</sup>, respectively, representing a 57 and 78 mV reduction compared to the pristine, undoped counterpart. Most notably, it exhibits enhanced stability, maintaining operation for over 150 and 100 h at the current densities of 50 and 100 mA cm<sup>−2</sup>, respectively, far exceeding the performance of the undoped catalyst. A combined experimental and theoretical study reveals that the formed M-O-Si (M = Mn, Fe) bonds are key to this improvement, serving a dual function: they effectively anchor Fe sites to suppress leaching and irreversible FeOOH formation, while kinetically enabling a stable, reversible surface reconstruction centered on MnOOH. In contrast, the undoped catalyst lacks this stabilization and undergoes severe structural degradation. Furthermore, this Si-induced dynamic stabilization synergistically optimizes the electronic structure of active sites, boosting both reaction kinetics and formate selectivity.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239612"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Density functional theory insights into quantum capacitance modulation in graphene quantum dots by geometry, defects and doping 密度泛函理论对石墨烯量子点中量子电容调制的几何、缺陷和掺杂的见解

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-11 DOI: 10.1016/j.jpowsour.2026.239550

Mahsa Abareghi, Beheshteh Sohrabi

{"title":"Density functional theory insights into quantum capacitance modulation in graphene quantum dots by geometry, defects and doping","authors":"Mahsa Abareghi, Beheshteh Sohrabi","doi":"10.1016/j.jpowsour.2026.239550","DOIUrl":"10.1016/j.jpowsour.2026.239550","url":null,"abstract":"<div><div>This work investigates the quantum capacitance of graphene quantum dots (GQDs) using density functional theory, examining how size, edges, defects, dopants, and functional groups govern their electronic properties and quantum capacitance. Grounded in the fundamental definition of capacitance, we relate the density of states to the net charge accumulated, demonstrating that increasing GQD size narrows the energy gap. Zigzag edges have nonzero value capacitance at zero-bias, whereas armchair edges exhibit larger gaps and negligible capacitance at zero-bias, with appreciable values emerging only at higher voltages. Among rhombic geometries, zigzag and hybrid edges give rise to high zero-bias capacitances. Defects arising from electron–electron interactions enable earlier charge uptake and larger net charge at given potentials. n-type dopants reduce the gap and raise the Fermi level; p-type dopants have weaker, more localized effects; oxygen exerts a comparatively modest influence; and Si/Ge dopants decrease the gap with distinct patterns. Functional groups generally decrease the gap, with carboxyl (COOH) showing the smallest reduction. Collectively, these findings demonstrate that tuning GQD size, edge configuration, defect content, dopant type, and functionalization offers precise control over the quantum capacitance of graphene quantum dots, informing design strategies for nanoscale devices in energy storage and electrodes.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239550"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Assessments of thermal-runaway behaviors in a NCM811-based cylindrical lithium-ion battery 基于ncm811的圆柱形锂离子电池热失控行为的评估

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-07 DOI: 10.1016/j.jpowsour.2026.239555

Congbo Yin , Yanxin Zhang , Lei Sheng , Zhendong Zhang , Zhouxin Liao , Lei Feng

{"title":"Assessments of thermal-runaway behaviors in a NCM811-based cylindrical lithium-ion battery","authors":"Congbo Yin , Yanxin Zhang , Lei Sheng , Zhendong Zhang , Zhouxin Liao , Lei Feng","doi":"10.1016/j.jpowsour.2026.239555","DOIUrl":"10.1016/j.jpowsour.2026.239555","url":null,"abstract":"<div><div>Excellent thermal safety management is pivotal for the safe operation of lithium-ion battery cells, especially the NCM 811-based cells with higher specific energy. This study proposes a quantitative framework to characterize the thermal runaway behavior of NCM811-based 21700 cylindrical cells under varying states of health (SOH) and states of charge (SOC). Key parameters, including onset time, temperature and voltage evolution, combustion behavior, TNT equivalence, and damage radius, are systematically evaluated. A reduction in SOH accelerates thermal runaway initiation, with the trigger time decreasing from 1730 s at 100% SOH to 608 s at 60% SOH, corresponding to an absolute reduction of 1122 s (64.8%). Concurrently, thermal runaway severity decreases with declining SOH, as evidenced by a reduction in mass loss ratio from 85.9% (100% SOH) to 45.9% (60% SOH). In contrast, SOC exhibits a strong positive correlation with thermal hazard at a given SOH. Specifically, the thermal runaway trigger time decreases from 1472 s at 25% SOC to 603 s at 100% SOC, corresponding to a 59.1% reduction. These results clarify the competing roles of aging and charge level in governing thermal runaway characteristics and provide quantitative guidance for the thermal safety design and risk mitigation of high-energy-density battery modules.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239555"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The effect of applied voltage on the behavior of Ni- gadolinium-doped ceria cathodes in SOECs using 2D comb-shaped patterned cells 外加电压对二维梳状电池中掺杂Ni-钆的铈阴极性能的影响

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-08 DOI: 10.1016/j.jpowsour.2026.239473

Xiaolin Shao , Riyan Achmad Budiman , Mina Yamaguchi , Hitoshi Takamura , Keiji Yashiro , Tatsuya Kawada

{"title":"The effect of applied voltage on the behavior of Ni- gadolinium-doped ceria cathodes in SOECs using 2D comb-shaped patterned cells","authors":"Xiaolin Shao , Riyan Achmad Budiman , Mina Yamaguchi , Hitoshi Takamura , Keiji Yashiro , Tatsuya Kawada","doi":"10.1016/j.jpowsour.2026.239473","DOIUrl":"10.1016/j.jpowsour.2026.239473","url":null,"abstract":"<div><div>Solid oxide electrolysis cells (SOECs), which are used for steam or co-electrolysis of H<sub>2</sub>O and CO<sub>2</sub>, are a promising clean energy technology. For commercialization, it is essential to understand long-term degradation mechanisms. To address the complexity of the porous structure of commercial cells and the associated challenges, this study employs a two-dimensional comb-shaped patterned cell. These patterned electrodes reproduce the cross-sectional geometry of conventional cells while avoiding the complexity of porous microstructures. In this configuration, Ni metal was applied as the cathode, and electrolysis experiments were conducted under various applied voltages. The results indicate that the effect of applied voltage on delamination is nonlinear, as the delamination sites vary with voltage. At −0.22 V, slight delamination occurred at the tips of the Ni stripes; at −0.47 V delamination became more pronounced. At the higher voltage of −0.94 V, the Ni tips adhere more strongly to the substrate and GDC shows a pronounced tendency to diffuse onto the Ni surface, while delamination initiates from the center of the cathode. These results demonstrate that the interaction between Ni and GDC is strongly dependent on the applied voltage, providing insights into optimized operating strategies.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239473"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Low-barrier electrochemical urea-assisted energy-saving hydrogen production based on interface and structural engineering of hollow/porous NiP2/ZnP2/Sn nanoboxes 基于中空/多孔NiP2/ZnP2/Sn纳米盒界面和结构工程的低势垒电化学尿素辅助节能制氢

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-10 DOI: 10.1016/j.jpowsour.2026.239591

Mohana Heidary, Hadi Hosseini

{"title":"Low-barrier electrochemical urea-assisted energy-saving hydrogen production based on interface and structural engineering of hollow/porous NiP2/ZnP2/Sn nanoboxes","authors":"Mohana Heidary, Hadi Hosseini","doi":"10.1016/j.jpowsour.2026.239591","DOIUrl":"10.1016/j.jpowsour.2026.239591","url":null,"abstract":"<div><div>Urea-assisted water splitting that includes hydrogen evolution reaction (HER) and urea oxidation reaction (UOR) can produce high pure hydrogen and clean urea-rich wastewater, nonetheless the lack of effective design of highly active and economical multifunctional electrocatalysts hampers its application. Here, we introduce a novel hollow/porous NiP<sub>2</sub>/ZnP<sub>2</sub>/Sn nanoboxes by a facile precipitation method coupled with a simple ion exchange process and phosphorization step for the robust electrocatalytic HER and UOR processes. The specific porous hollow structure of NiP<sub>2</sub>/ZnP<sub>2</sub>/Sn boxes with large and abundant amount of edge active sites, improved electron/mass transportation, and modulated electronic structure offer superior electrocatalytic performance with bifunctional activities for both HER and UOR processes, with only 69 mV to achieve 10 mA cm<sup>−2</sup> for HER and 60 mV to reach 10 mA cm<sup>−2</sup> toward UOR with desirable long-term stability during 24 h. Moreover, the fabricated overall urea splitting systems based on NiP<sub>2</sub>/ZnP<sub>2</sub>/Sn as both cathode and anode electrodes, show very low cell voltages of 1.37 V to achieve 10 mA cm<sup>−2</sup>, making it one of the most efficient catalysts toward overall urea splitting. This effective strategy for fabricating hollow/porous metal-based boxes offers a new avenue for designing high performance catalysts in environmental and sustainable energy utilization.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239591"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

From density functional theory to machine learning: Emerging paradigms in energy materials discovery 从密度泛函理论到机器学习：能源材料发现中的新兴范式

IF 7.9 2区工程技术

Journal of Power Sources Pub Date : 2026-04-15 Epub Date: 2026-02-13 DOI: 10.1016/j.jpowsour.2026.239478

M.V. Jyothirmai , Shrish Nath Upadhyay , S. Muthu Krishnan , Sudipta Roy , Jayant K. Singh

{"title":"From density functional theory to machine learning: Emerging paradigms in energy materials discovery","authors":"M.V. Jyothirmai , Shrish Nath Upadhyay , S. Muthu Krishnan , Sudipta Roy , Jayant K. Singh","doi":"10.1016/j.jpowsour.2026.239478","DOIUrl":"10.1016/j.jpowsour.2026.239478","url":null,"abstract":"<div><div>Sustainable and efficient energy conversion technologies are driving significant progress in electrocatalysis, which is a crucial pathway for developing selective and high-performance catalytic materials. Density functional theory (DFT) provides a fundamental framework for understanding catalytic activity by offering quantitative insights into adsorption energetics, reaction pathways, and electronic structure-property relationships at the atomic scale. The review highlights atomic-level design strategies such as doping, defect engineering, heterostructure formation, and single-atom catalysis, which have introduced new pathways for enhancing catalytic performance by modulating active site geometry and electronic structure. We discuss dynamic simulation techniques such as ab initio molecular dynamics (AIMD), kinetic Monte Carlo (KMC), and machine learning potentials (MLP), which enhance the ability to incorporate finite-temperature effects, solvent dynamics, and reaction timescales into catalytic studies. In parallel, ML frameworks have emerged as powerful tools for high-throughput screening, property prediction, and inverse design, utilizing high-quality datasets and advanced descriptors to efficiently identify promising candidates. Through the combination of electronic structure theory and ML tools, we establish an integrated pipeline for identifying catalytic materials with improved activity and durability. We also highlight future directions, including generative models for inverse design, active learning to enable autonomous discovery, multiscale simulation strategies, and the development of physics-informed neural networks that embed domain-specific knowledge.</div></div>","PeriodicalId":377,"journal":{"name":"Journal of Power Sources","volume":"671 ","pages":"Article 239478"},"PeriodicalIF":7.9,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0