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Practical considerations and limitations of online EIS-based battery internal temperature estimation in traction applications 牵引应用中基于is的在线电池内部温度估计的实际考虑和局限性
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-13 DOI: 10.1016/j.jpowsour.2025.239111
Norbert Sailer , Christoph Steffan , Jan Philipp Schmidt
Based on a meta–analysis of 68 publications comprising 83 cells, extended by our own measurements, we propose the impedance phase, evaluated at frequencies between 100 Hz and 1 kHz, as an optimal estimator for internal cell temperature. Our findings indicate mean temperature sensitivities of -0.35 ° K-1 for temperatures below 23 °C and -0.17 ° K-1 for temperatures above 23 °C. Notably, these sensitivities remain constant regardless of the cell’s capacity and chemistry. To achieve a temperature uncertainty of less than 1K for high-energy cells above 23 °C, an Electrochemical Impedance Spectroscopy (EIS) measurement system must maintain an uncertainty smaller than 4 µΩ for both the real and imaginary components of the impedance, based on the mean sensitivities. In addition to the electrochemical properties of the cells, system characteristics of the application must also be considered for online temperature estimation. Our proposed noise model for traction applications in general, and measurement results for an Electric Vehicle (EV) specifically, demonstrate that disturbances with significant power may disturb online EIS measurements up to 3 kHz.
基于对包含83个细胞的68篇出版物的荟萃分析,并通过我们自己的测量进行扩展,我们提出阻抗相位,在100 Hz和1 kHz之间进行评估,作为细胞内部温度的最佳估计。我们的研究结果表明,温度低于23°C的平均温度灵敏度为-0.35°K-1,温度高于23°C的平均温度灵敏度为-0.17°K-1。值得注意的是,无论细胞的容量和化学性质如何,这些敏感性都保持不变。对于23°C以上的高能电池,为了实现小于1K的温度不确定度,电化学阻抗谱(EIS)测量系统必须根据平均灵敏度,对阻抗的实部和虚部保持小于4µΩ的不确定度。除了电池的电化学特性外,在线温度估计还必须考虑应用程序的系统特性。我们提出的用于牵引应用的噪声模型,以及针对电动汽车(EV)的测量结果表明,功率较大的干扰可能会干扰高达3 kHz的在线EIS测量。
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引用次数: 0
Optimizing anode catalyst layer configuration for proton exchange membrane fuel cells with improved reversal tolerant performance 优化质子交换膜燃料电池阳极催化剂层结构,提高其耐反转性能
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-13 DOI: 10.1016/j.jpowsour.2026.239324
Yi Sun , Yongchun Lu , Xiaoting Huang , Yang He , Xiaoyan Zhang , Tao Wang , Hongbin Zhao
Voltage reversal caused by hydrogen starvation during the operation of proton exchange membrane fuel cells (PEMFCs) significantly compromises the PEMFCs durability by accelerating carbon oxidation. In this work, three distinct membrane electrode assemblies (MEAs) were designed by altering the configuration of the anode catalyst layer (ACL) containing both bifunctional PtIr/C and corrosion-resistant Pt/GC. The reversal tests reveal that MEA-3, with ACL configured with Pt/GC near the proton exchange membrane (PEM) and PtIr/C near the gas diffusion layer (GDL), achieves the longest reversal time of 511.27 min. The polarization results show that MEA-3 presents a lowest voltage drop of 15 mV at a current density of 2.0 A cm−2, significantly lower than that of MEA-1 (91 mV) and MEA-2 (37 mV), after the reversal tests with the same reversal time. The Cyclic voltammetry (CV) and transmission electron microscopy (TEM) results before and after reversal testing indicate that no obvious carbon corrosion and Pt detachment are observed for MEA-3. The results confirm that MEA-3 with specifically designed ACL configuration demonstrates enhanced durability under voltage reversal conditions while maintaining excellent electrochemical performance. This work highlights the optimization of ACL configuration as a promising approach for developing durable PEMFC catalysts under cell reversal conditions.
质子交换膜燃料电池(pemfc)在运行过程中由于氢缺乏引起的电压反转会加速碳氧化,从而严重影响pemfc的耐用性。在这项工作中,通过改变含有双功能PtIr/C和耐腐蚀Pt/GC的阳极催化剂层(ACL)的配置,设计了三种不同的膜电极组件(MEAs)。逆转实验表明,在质子交换膜(PEM)附近配置Pt/GC,在气体扩散层(GDL)附近配置PtIr/C时,MEA-3的逆转时间最长,为511.27 min。极化结果表明,在相同反相时间下,在2.0 a cm−2电流密度下,MEA-3的电压降最低,为15 mV,显著低于MEA-1 (91 mV)和MEA-2 (37 mV)。循环伏安法(CV)和透射电镜(TEM)结果表明,MEA-3没有明显的碳腐蚀和Pt剥离现象。结果证实,经过特殊设计的ACL结构的MEA-3在电压反转条件下具有更强的耐久性,同时保持了优异的电化学性能。这项工作强调了ACL配置的优化是在电池逆转条件下开发耐用PEMFC催化剂的有前途的方法。
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引用次数: 0
Recent advances in carbon materials from marine biomass: Toward sustainable energy storage solutions 海洋生物质碳材料的最新进展:迈向可持续能源储存解决方案
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-13 DOI: 10.1016/j.jpowsour.2026.239259
Priyadarshini Venkatachalam , Nagaraj Murugan , Thangarasu Sadhasivam , Min Kang , Yu Rim Choi , Seung Hwi Youn , Seon Yeong Noh , Tae Hwan Oh , Yoong Ahm Kim
Harnessing the “natural abundance of bio resource waste materials as value added products” has been an essential strategy in contemporary technology for creating effective materials for high performance energy and environmental products. This review emphasizes the notable progress in activated carbon materials derived from seaweed, concentrating on their function as active materials and their effectiveness in electrochemical energy conversion devices, particularly batteries and supercapacitors. This comprehensive review showcases the latest advancements and mechanisms/activities of seaweed derived carbon according to various factors such as structural integrity, porosity spanning a wide range of pore sizes including micropores (<2 nm), mesopores (2–50 nm), and macropores (>50 nm), reactive paths, number of active sites, electrical conductivity, synergy with high critical nutrients (N, P, and K), chemical and electrochemical stability, heteroatom/metal atom doping, surface functionalization, and homogeneity/heterogeneity. Finally, we discuss improving understanding of the potential challenges and summarize future hypothetical solutions for overcoming difficulties of seaweed derived activated carbon in each application. Researchers interested in tackling challenges in such disciplines would find this work highly pertinent.
利用“天然丰富的生物资源废物作为增值产品”已经成为当代技术中为高性能能源和环境产品创造有效材料的基本战略。本文综述了海藻活性炭材料的研究进展,重点介绍了海藻活性炭作为活性材料的功能及其在电化学能量转换装置,特别是电池和超级电容器中的应用。这全面审查展示了最新的进展和机制/活动的海藻衍生碳结构完整性等根据各种因素,孔隙度跨越广泛的孔隙大小包括微孔隙(& lt; 2海里)、中孔(2-50海里),和大孔隙(祝辞50 nm),反应路径,活跃的站点数量,导电性,协同高的关键养分(N, P, K),化学和电化学稳定性,杂原子/金属原子掺杂,表面功能化和均匀性/非均匀性。最后,我们讨论了提高对潜在挑战的理解,并总结了未来海藻衍生活性炭在每种应用中克服困难的假设解决方案。对应对这些学科挑战感兴趣的研究人员会发现这项工作非常相关。
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引用次数: 0
Synergistic stabilization via La3+ doping in Na0.67Mn0.67Ni0.33O2 cathodes for sodium-ion batteries: Unveiling mechanistic insights from density functional theory and experimental study La3+掺杂钠离子电池Na0.67Mn0.67Ni0.33O2阴极的协同稳定:从密度泛函理论和实验研究中揭示机理
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-12 DOI: 10.1016/j.jpowsour.2026.239312
Xin Liu , Tingting Cui , Yangming Yu , Yizhao Chen , Jingxiang Meng , Hao Wang , Songyi Liao , Yonggang Min
Sodium-ion batteries (SIBs) represent a promising alternative for large-scale energy storage, yet irreversible oxygen loss under high voltage degrades its cycling stability. Herein, we propose a La3+ doping strategy to significantly enhance the electrochemical performance of P2-type Na0.67Mn0.67Ni0.33O2 cathode. Through an integrated approach combining density functional theory (DFT) calculations and experimental validation, we elucidate that La3+ doping elevates the oxygen vacancy formation energy from 3.16 eV to 3.77 eV, effectively suppressing oxygen release and mitigating structural degradation during high-voltage cycling. Moreover, La3+ incorporation reduces the Na-ion migration barrier from 1.13 eV to 0.71 eV and expands the interlayer spacing, facilitating improved ion diffusion kinetics. As a result, the La-doped cathode exhibits a remarkable capacity retention of 77.1 % after 50 cycles at 0.1C, vastly outperforming the pristine material (48.5 %). This work provides profound insights into the role of rare-earth doping in stabilizing anionic redox chemistry and offers a practical avenue for developing high-performance SIBs cathodes.
钠离子电池(SIBs)是一种很有前途的大规模储能替代方案,但高压下不可逆的氧损失会降低其循环稳定性。为此,我们提出了La3+掺杂策略,以显著提高p2型Na0.67Mn0.67Ni0.33O2阴极的电化学性能。通过密度泛函理论(DFT)计算和实验验证相结合的综合方法,我们阐明了La3+掺杂将氧空位形成能从3.16 eV提高到3.77 eV,有效抑制了高压循环过程中的氧释放和结构降解。此外,La3+的掺入使na离子迁移势垒从1.13 eV降低到0.71 eV,并扩大了层间距,促进了离子扩散动力学的改善。结果表明,在0.1C下循环50次后,la掺杂阴极的容量保持率为77.1%,大大优于原始材料(48.5%)。这项工作为稀土掺杂在稳定阴离子氧化还原化学中的作用提供了深刻的见解,并为开发高性能sib阴极提供了一条实用的途径。
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引用次数: 0
Enhanced electrochemical performance of LiMn0.6Fe0.4PO4/C via Co and Ti dual-doping with gradient structural design 通过Co和Ti双掺杂梯度结构设计提高了LiMn0.6Fe0.4PO4/C的电化学性能
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-12 DOI: 10.1016/j.jpowsour.2026.239265
Xueyin Wang, Chunyan Yu, Yujing Li, Jiahui Xu, Yanjun Zhong, Zhenguo Wu, Xinlong Wang, Benhe Zhong
LiMnxFe1-xPO4 are considered highly promising cathode materials for next-generation lithium-ion batteries due to its high operating voltage, high energy density, excellent thermal stability, and environmental friendliness. To address the intrinsic limitations of LiMnxFe1-xPO4 cathode materials, including poor electronic conductivity and limited cycling stability, a Co and Ti co-doped LiMn0.6Fe0.4PO4 material with a gradient co-doping structure (denoted as LMFP-Co@Ti) was successfully synthesized via a two-step carbothermal reduction process. The Ti-rich outer layer effectively suppresses Mn dissolution and mitigates Jahn-Teller distortions, while the Co-doped inner layer enhances electronic conductivity and Li+ diffusion kinetics, achieving an optimized balance between electrochemical activity and structural integrity. Electrochemical evaluations demonstrate that the LMFP-Co@Ti electrode delivers an initial discharge capacity of 137.67 mAh g−1 at 1C and retains 80.5 % of its capacity after 500 cycles, markedly outperforming pristine LiMn0.6Fe0.4PO4 (LMFP) and the uniformly co-doped a uniformly co-doped sample LiMn0.6Fe0.36Co0.01Ti0.03PO4/C (LMFP-CoTi). Even under high-rate conditions (10C), the LMFP-Co@Ti maintains an impressive discharge capacity of 100.94 mAh g−1, confirming its superior rate capability and long-term cycling stability. This work provides new insights into the rational design of dual-doped olivine-type cathodes, demonstrating that the gradient structure can effectively balance high-rate performance and long-term structural stability for next-generation lithium-ion batteries.
LiMnxFe1-xPO4具有工作电压高、能量密度高、热稳定性好、环境友好等优点,被认为是下一代锂离子电池极具发展前景的正极材料。为解决LiMnxFe1-xPO4正极材料导电性差、循环稳定性受限等固有缺陷,采用两步碳热还原法成功合成了具有梯度共掺杂结构的Co和Ti共掺杂LiMn0.6Fe0.4PO4材料(表示为LMFP-Co@Ti)。富钛外层有效抑制Mn溶解并减轻Jahn-Teller扭曲,而共掺杂内层增强了电子导电性和Li+扩散动力学,实现了电化学活性和结构完整性之间的优化平衡。电化学评价表明,LMFP-Co@Ti电极在1C下的初始放电容量为137.67 mAh g−1,在500次循环后仍保持80.5%的容量,明显优于原始的LiMn0.6Fe0.4PO4 (LMFP)和均匀共掺杂样品LiMn0.6Fe0.36Co0.01Ti0.03PO4/C (LMFP- coti)。即使在高倍率条件下(10C), LMFP-Co@Ti也保持了令人印象深刻的100.94 mAh g- 1的放电容量,证实了其优越的倍率能力和长期循环稳定性。这项工作为双掺杂橄榄石型阴极的合理设计提供了新的见解,证明了梯度结构可以有效地平衡下一代锂离子电池的高倍率性能和长期结构稳定性。
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引用次数: 0
Wearable phase change nanofibrous membranes for personal thermal management 用于个人热管理的可穿戴相变纳米纤维膜
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-12 DOI: 10.1016/j.jpowsour.2026.239284
Xiaoran Ming , Guilong Yan , Peijian Fu , Shuaiming Yu , Xuezhong Zhang , Han Li , Jianming Chen , Esfandiar Pakdel , Li Wang , Yuanpeng Wu
Phase change materials (PCMs) have garnered extensive attention in fields such as textiles, aerospace, and electronic devices due to their high energy density, constant temperature during energy storage/release, and environmental friendliness. However, the poor flexibility and leakage issues of PCMs during use have limited their applications. This study adopts a two-step method to fabricate phase change nanofibrous membranes. In the first step, a solid-solid phase-change polyurethane (PCPU) is chemically synthesized, achieving a melting enthalpy of 87.26 J g−1, negligible mass loss below 200 °C, and excellent cyclic stability. In the second step, phase change nanofibrous membranes (PCPU-TPU) are prepared via electrospinning, exhibiting superior flexibility, breathability, leakage resistance, and hydrophilicity. Notably, PCPU-TPU does not fracture after folding, stretching, or twisting. Finally, PCPU-TPU is applied as a fabric covering on the human body for thermal management testing. After high-intensity exercise, PCPU-TPU demonstrates a significantly lower surface temperature compared to general cotton fabric (a temperature difference of up to 3.1 °C). Thermal management tests confirm PCPU-TPU's excellent personal thermal management performance, effectively reducing human surface temperature under hot conditions. The PCPU-TPU developed in this study exhibits outstanding flexibility, breathability, hydrophilicity, and personal thermal management capabilities, demonstrating significant potential for applications in flexible wearable devices.
相变材料(PCMs)由于其高能量密度、能量储存/释放过程中的恒温和环境友好性,在纺织、航空航天和电子设备等领域受到了广泛的关注。然而,pcm在使用过程中的灵活性差和泄漏问题限制了它们的应用。本研究采用两步法制备相变纳米纤维膜。在第一步中,化学合成了固态-固态相变聚氨酯(PCPU),其熔融焓为87.26 J g−1,在200℃以下的质量损失可以忽略不计,并且具有良好的循环稳定性。第二步,通过静电纺丝制备相变纳米纤维膜(PCPU-TPU),该膜具有优异的柔韧性、透气性、防泄漏性和亲水性。值得注意的是,pu - tpu在折叠,拉伸或扭转后不会断裂。最后,将PCPU-TPU作为织物覆盖在人体上进行热管理测试。高强度运动后,与普通棉织物相比,pu - tpu的表面温度明显降低(温差高达3.1°C)。热管理测试证实了PCPU-TPU出色的个人热管理性能,在炎热的条件下有效降低人体表面温度。本研究开发的PCPU-TPU具有出色的灵活性、透气性、亲水性和个人热管理能力,在柔性可穿戴设备中显示出巨大的应用潜力。
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引用次数: 0
Reclaiming UV losses as usable power in perovskite solar cells via lanthanide-doped strontium titanate nanophosphor 通过镧系掺杂钛酸锶纳米磷光体回收钙钛矿太阳能电池中可用的紫外线损失
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-12 DOI: 10.1016/j.jpowsour.2026.239288
Gayathre Lakshmi M. Anandan , Mahalakshmi Mani , Acchutharaman Kunka Ravindran , Senthil Pandian Muthu
Lanthanide-doped perovskite oxide offers significant benefit for photoconversion by facilitating effective conversion of high-energy photons into multiple low-energy photons and vice versa. In this work, a novel down-converting nanocomposite, contains Terbium (Tb3+)-doped Strontium Titanate (SrTiO3) and TiO2, is newly employed as electron transport layer (ETL) in Carbon electrode-based perovskite solar cell (C-PSC). The structure, phase purity, morphology and optical properties of SrTiO3 host with varying concentrations of Tb3+ are investigated through suitable characterization techniques. The luminescent behavior of the lanthanide-based nanophosphors is studied through Photoluminescence analysis. It infers that Tb3+ aids in maximum down-conversion than Europium (Eu3+) when doped into SrTiO3. The optimized Tb3+-doped SrTiO3 (Tb-STO) is further mixed with TiO2 at different concentrations for further investigation. The device with 40 % Tb-STO achieves the highest efficiency of 12.1 % with superior current density of 23.06 mA/cm2 and fill factor of 55 %. This champion device is highly stable under ambient conditions, retaining 87 % of its initial efficiency after 40 days. Additionally, it preserves 41 % of its initial efficiency after prolonged exposure to ultraviolet (UV) radiation for 100 h. Therefore, Tb-STO-loaded TiO2 ETL enhances the operational stability of C-PSCs by shielding the UV-induced degradations and converting UV losses into usable power in perovskite solar cells.
镧系掺杂的钙钛矿氧化物通过促进高能光子与多个低能光子的有效转换,为光转换提供了显著的好处。在这项工作中,一种新型的下转换纳米复合材料,包含铽(Tb3+)掺杂的钛酸锶(SrTiO3)和TiO2,作为碳电极基钙钛矿太阳能电池(C-PSC)的电子传输层(ETL)。通过合适的表征技术研究了不同浓度Tb3+下SrTiO3基质的结构、相纯度、形貌和光学性质。通过光致发光分析研究了镧系纳米荧光粉的发光行为。由此可知,在SrTiO3中掺入Tb3+后,Tb3+比铕(Eu3+)更有利于下转换。将优化后的Tb3+掺杂SrTiO3 (Tb-STO)与不同浓度的TiO2混合进行进一步研究。40% Tb-STO器件的最高效率为12.1%,电流密度为23.06 mA/cm2,填充系数为55%。这个冠军装置在环境条件下非常稳定,在40天后保持了87%的初始效率。此外,在长时间暴露于紫外线(UV)辐射100小时后,它保持了41%的初始效率。因此,tb - sto负载的TiO2 ETL通过屏蔽紫外线诱导的降解并将紫外线损失转化为钙钛矿太阳能电池中的可用功率,提高了c - psc的工作稳定性。
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引用次数: 0
Molten salt reaction synthesis of yttrium-doped barium zirconate for proton-conducting fuel cells 质子传导燃料电池用掺钇锆酸钡的熔盐反应合成
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-11 DOI: 10.1016/j.jpowsour.2026.239304
Qiuxia Feng , Xinjing Zhang , Qiao Zhao , Zhongwei Cao , Hongbo Li , Wei Liu , Xuefeng Zhu , Weishen Yang
Yttrium-doped BaZrO3 (BZY) stands out as promising electrolyte for next-generation solid oxide fuel cells due to its exceptional chemical stability and high theoretical bulk conductivity. However, conventional synthesis routes (e.g., solid-state reaction and combustion) produce compositionally heterogeneous BZY and require crystallization above 1000 °C, leading to consistent impurity segregation in the resulting electrolytes. Herein, we develop a liquid-phase molten salt reaction synthesis (MRS) strategy for the controllable growth of BZY crystals at 600−700 °C. Ba(NO3)2 functions as the molten salt medium and the barium source concurrently, providing a highly reactive and homogeneous liquid-phase environment that facilitates the nucleation and growth of BZY. The effects of molten salt ratio and temperature on crystal size and phase purity are systematically examined. Compared with combustion-derived powder, BZY-MRS exhibits a substantially reduced lattice distortion rate. This reduction effectively suppresses the fast diffusion of Ba and Y elements along defect pathways during sintering, ultimately contributing to the formation of high-quality, segregation-free electrolyte membranes. The BZY-MRS cell demonstrates a 139 % enhancement in performance at 700 °C compared to the CB sample. This study therefore establishes a strategy to effectively suppress elemental segregation during proton-conducting electrolyte sintering by minimizing crystalline defects in the precursor powder.
掺钇BaZrO3 (BZY)因其优异的化学稳定性和高理论体积导电性而成为下一代固体氧化物燃料电池的有前途的电解质。然而,传统的合成路线(如固态反应和燃烧)产生的BZY成分不均匀,并且需要在1000°C以上结晶,导致所得电解质中的杂质分离一致。在此,我们开发了液相熔盐反应合成(MRS)策略,使BZY晶体在600 ~ 700°C下可控生长。Ba(NO3)2同时作为熔盐介质和钡源,为BZY的成核和生长提供了一个高活性和均匀的液相环境。系统地考察了熔盐比和温度对结晶尺寸和相纯度的影响。与燃烧衍生粉末相比,BZY-MRS的晶格畸变率大大降低。这种还原有效地抑制了Ba和Y元素在烧结过程中沿缺陷路径的快速扩散,最终有助于形成高质量、无偏析的电解质膜。与CB样品相比,BZY-MRS电池在700°C时的性能提高了139%。因此,本研究建立了一种通过最小化前驱体粉末中的晶体缺陷来有效抑制质子导电电解质烧结过程中元素偏析的策略。
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引用次数: 0
A validated multiphysics CFD framework for performance optimization of polymer electrolyte membrane fuel cells: Unraveling the interplay of hydration, temperature, and flow-field design 聚合物电解质膜燃料电池性能优化的多物理场CFD框架:揭示水合作用、温度和流场设计的相互作用
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-11 DOI: 10.1016/j.jpowsour.2026.239277
Ali Algaddafi , Siham Hasan , Mustafa A. Almaliki
This study presents an experimentally validated, three-dimensional, non-isothermal Computational Fluid Dynamics (CFD) framework for a Polymer Electrolyte Membrane Fuel Cell with a serpentine cathode flow field, validated across multiple operating conditions. The model integrates charge transport, humidity-dependent membrane conductivity, species conservation, and electrochemical kinetics. Validation against experimental data across multiple operating conditions confirms accurate prediction of polarization behavior, with a root mean square error (RMSE) of 0.02 V and maximum deviation below 5 %. Parametric studies reveal that operation at 90 °C and 90 % relative humidity (RH) maximizes performance, whereas low RH (20 %) induces significant ohmic and concentration losses. Optimising RH from 20 % to 90 % at 70 °C improves peak power density by approximately 178 %. Increasing temperature from 70 °C to 90 °C at high humidity provides a 27.8 % gain, with further improvement to 38.9 % at 100 °C, albeit with signs of membrane dehydration. The model results indicate that synergistic optimization of water management and flow-field design is crucial for performance enhancement, providing a validated computational approach for performance analysis under varied operating conditions.
本研究提出了一个经过实验验证的三维非等温计算流体动力学(CFD)框架,用于具有蛇形阴极流场的聚合物电解质膜燃料电池,并在多种操作条件下进行了验证。该模型集成了电荷传输,湿度依赖的膜电导率,物种守恒和电化学动力学。通过对多个操作条件下的实验数据进行验证,证实了极化行为的准确预测,均方根误差(RMSE)为0.02 V,最大偏差低于5%。参数研究表明,在90°C和90%相对湿度(RH)条件下操作可使性能最大化,而低相对湿度(20%)会导致显著的欧姆和浓度损失。在70°C时,将相对湿度从20%优化到90%,峰值功率密度提高了约178%。在高湿度条件下,将温度从70°C提高到90°C,可以获得27.8%的增益,在100°C时进一步提高到38.9%,尽管有膜脱水的迹象。模型结果表明,水管理和流场设计的协同优化对于提高性能至关重要,为不同工况下的性能分析提供了一种有效的计算方法。
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引用次数: 0
LiBeH3 perovskite as a promising hydrogen storage material LiBeH3钙钛矿是一种很有前途的储氢材料
IF 7.9 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-11 DOI: 10.1016/j.jpowsour.2026.239255
I. Chakkour, I. Dani, O. El Bounagui, N. Tahiri
Developing lightweight, high-capacity hydrogen storage materials is essential for advancing clean energy technologies. Using density functional theory (DFT), ab initio molecular dynamics (AIMD), and phonon calculations, the structural, mechanical, thermal, and thermodynamic properties of pristine, strained, and vacancy-engineered configurations of the LiBeH3 perovskite compound are investigated. LiBeH3 crystallizes in the cubic Pm-3m phase and exhibits an indirect band gap of 1.29 eV. Elastic constants confirm mechanical stability, though the compound is intrinsically brittle with notable anisotropy. AIMD simulations at hydrogen-release temperatures demonstrate excellent thermal integrity, while phonon spectra lacking imaginary modes verify dynamical stability. Strong Be–H covalent interactions dominate high-frequency vibrations, reinforcing lattice robustness. Hydrogen storage characteristics including gravimetric and volumetric capacities, cohesive energies, formation enthalpies, and desorption temperatures were systematically evaluated. All systems display negative formation enthalpies and high cohesive energies, indicating thermodynamic stability and experimental feasibility. Vacancy and strain engineering enhance hydrogen release, with the 16.66 % vacancy-doped structure offering the best performance: a gravimetric capacity of 17.30 wt% and a reduced desorption temperature of 287.50 K. Dehydrogenation induces symmetry changes, with intermediate phases adopting tetragonal structures and fully dehydrogenated LiBe returning to cubic symmetry. These results identify LiBeH3 as a stable, tunable, and highly promising candidate for solid-state hydrogen storage applications.
开发轻质、高容量的储氢材料对于推进清洁能源技术至关重要。利用密度泛函理论(DFT)、从头算分子动力学(AIMD)和声子计算,研究了LiBeH3钙钛矿化合物的原始构型、张力构型和空位工程构型的结构、力学、热学和热力学性质。LiBeH3在立方Pm-3m相中结晶,间接带隙为1.29 eV。弹性常数证实了力学稳定性,尽管该化合物本质上是脆性的,具有显著的各向异性。在氢释放温度下的AIMD模拟显示了良好的热完整性,而缺乏虚模的声子光谱验证了动态稳定性。强Be-H共价相互作用主导高频振动,增强晶格稳健性。系统地评价了储氢特性,包括重量容量、内聚能、生成焓和解吸温度。所有体系均表现出负的生成焓和高的内聚能,表明热力学稳定性和实验可行性。空位和应变工程增强了氢的释放,其中16.66%的空位掺杂结构提供了最好的性能:重量容量为17.30 wt%,解吸温度降低到287.50 K。脱氢引起对称变化,中间相采用四方结构,完全脱氢的LiBe恢复到立方对称。这些结果表明LiBeH3是一种稳定的、可调的、非常有前途的固态储氢材料。
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Journal of Power Sources
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