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Acceleration of through-plane water removal in polymer electrolyte fuel cell by channel hydrophilization and electrode perforation 通道亲水性和电极穿孔加速聚合物电解质燃料电池的通平面除水
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-08-01 DOI: 10.1016/j.powera.2022.100102
Kosuke Nishida , Yudai Kono , Ryoichi Funaoka , Tatsuki Furukawa

To alleviate water flooding in cathode electrodes of polymer electrolyte fuel cells (PEFCs), it is essential to design the optimum channel/electrode structure for rapid water removal. This study presented a novel hybrid structure with the channel hydrophilization and electrode perforation for accelerating the through-plane water discharge and demonstrated the effect of its structure on the water transports in the cathode channel and gas diffusion layer (GDL) of a working PEFC with optical and X-ray imaging. The results revealed that the hydrophilization of the channel walls encourages the through-plane water suction form the GDL to the channel. Furthermore, the electrode perforation promotes the in-plane water discharge from the fine porous media to the large penetration grooves and holes. The synergistic effect of these two water transports in the hybrid structure effectively alleviates the flooding in the porous layers and enhances the oxygen diffusibility, resulting in significant improvement of the cell performance.

为了缓解聚合物电解质燃料电池(PEFCs)阴极的水淹现象,必须设计最佳的通道/电极结构以实现快速除水。本研究提出了一种具有通道亲水性和电极穿孔的新型混合结构,以加速通过平面的水排放,并通过光学和x射线成像证明了其结构对PEFC阴极通道和气体扩散层(GDL)中的水输送的影响。结果表明,通道壁面的亲水性促进了从GDL到通道的通平面吸水性。此外,电极穿孔促进了细孔介质的平面内水排放到大的渗透槽和孔中。在杂化结构中,这两种水输运的协同作用有效地缓解了多孔层中的水淹现象,增强了氧的扩散性,从而显著提高了电池的性能。
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引用次数: 1
Evaluation of ionomer distribution on porous carbon aggregates in catalyst layers of polymer electrolyte fuel cells 聚合物电解质燃料电池催化剂层多孔碳团聚体上离子分布的评价
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-05-01 DOI: 10.1016/j.powera.2022.100096
Kayoung Park, Ruijing Gao, Magnus So, Tae Hyoung Noh, Naoki Kimura, Yoshifumi Tsuge, Gen Inoue

Understanding ionomer distribution properties that facilitate proton conduction and oxygen transfer to Pt particles in the cathode catalyst layer (CCL) of the polymer electrolyte fuel cell (PEFC) is essential for optimized design of CCL with high cell performance. In this study, the model structure of Ketjen black (KB) as porous carbon was numerically simulated. After validating the model, the relationship between the weight ratio of ionomer/carbon (I/C) and ionomer coverage was investigated. Moreover, relative proton conductivity of simulated KB was compared with the reference data of Vulcan XC-72 (VB) as non-porous carbon. Under the same I/C ratio conditions, ionomer coverage significantly differed depending on the carbon support. Moreover, under the same carbon volume ratio conditions, simulated KB exhibited lower relative proton conductivity than VB because simulated KB had the lower ionomer volume ratio than that of simulated VB. The relationship between ionomer content and ionomer properties differ depending on the carbon support. The results of our study can contribute to designing an optimal catalyst layer.

了解聚合物电解质燃料电池(PEFC)阴极催化剂层(CCL)中促进质子传导和氧向Pt粒子转移的离聚体分布特性,是优化设计高性能阴极催化剂层(CCL)的关键。本文对Ketjen black (KB)多孔碳的模型结构进行了数值模拟。在验证模型后,研究了离聚体/碳重量比(I/C)与离聚体覆盖率之间的关系。并将模拟KB的相对质子电导率与无孔碳Vulcan XC-72 (VB)的参考数据进行比较。在相同的I/C比条件下,随碳载体的不同,离聚体覆盖率有显著差异。此外,在相同碳体积比条件下,模拟KB的相对质子电导率低于模拟VB,因为模拟KB的离聚体体积比低于模拟VB。随碳载体的不同,离聚体含量与性质之间的关系也不同。我们的研究结果有助于设计最佳的催化剂层。
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引用次数: 0
On the role of porous transport layer thickness in polymer electrolyte water electrolysis 多孔传输层厚度在聚合物电解质水电解中的作用
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-05-01 DOI: 10.1016/j.powera.2022.100095
Carl Cesar Weber , Tobias Schuler , Ruben De Bruycker , Lorenz Gubler , Felix N. Büchi , Salvatore De Angelis

The reduction of capital and operational expenditure in polymer electrolyte water electrolysis (PEWE) is of crucial importance for materializing the hydrogen economy. Optimizing the components and design of PEWE cells is a major contribution to this goal. In this study, we have analyzed the impact of reducing the anodic porous transport layer (PTL) thickness by over one order of magnitude from 2 mm to 0.16 mm while keeping other parameters in the PTL constant for a systematic comparison. PTL morphology and its impact on cell performance have been correlated by X-ray tomographic microscopy (XTM) and overpotential breakdown analysis. We found that varying PTL thicknesses in this range can contribute to up to 120 mV overpotential at 4 A/cm2 which can be attributed to water transport limitations below the flow field land in thin PTLs. Furthermore, the results indicate that there is an optimal thickness in dependency of the flow field design. For the investigated class of materials, this is corresponding to roughly half of the flow field land size. Subsequently, a guideline was deduced for the optimal relation of PTL thickness and flow field characteristics.

降低聚合物电解水电解(PEWE)的资本和运营支出对实现氢经济至关重要。优化PEWE电池的组件和设计是实现这一目标的主要贡献。在本研究中,我们分析了将阳极多孔传输层(PTL)厚度从2 mm减少到0.16 mm超过一个数量级的影响,同时保持PTL中的其他参数不变以进行系统比较。通过x射线层析显微镜(XTM)和过电位击穿分析,研究了PTL形态及其对细胞性能的影响。我们发现,在这个范围内,不同的PTL厚度可以在4 A/cm2时产生高达120 mV的过电位,这可以归因于薄PTL流场陆地以下的水运限制。此外,结果表明,与流场设计相关,存在一个最佳厚度。对于所研究的材料类别,这大约相当于流场面积的一半。在此基础上,推导出了PTL厚度与流场特性的最佳关系准则。
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引用次数: 7
Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy 调节卟啉在析氢反应中的光催化性能:一种硅设计策略
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-05-01 DOI: 10.1016/j.powera.2022.100090
Cleber F.N. Marchiori , Giane B. Damas , C. Moyses Araujo

Porphyrins constitute a class of attractive materials for harvesting sunlight and promote chemical reactions following their natural activity for the photosynthetic process in plants. In this work, we employ an in-silico design strategy to propose novel porphyrin-based materials as photocatalysts for hydrogen evolution reaction (HER). More specifically, a set of meso-substituted porphyrins with donor-acceptor architecture are evaluated within the density functional theory (DFT) framework, according to these screening criteria: i) broad absorption spectrum in the ultraviolet–visible (UV–Vis) and near infrared (NIR) range, ii) suitable redox potentials to drive the uphill reaction that lead to molecular hydrogen formation, iii) low exciton binding free energy (Eb), and iv) low hydrogen binding free energy (ΔGH), a quantity that should present low HER overpotentials, ideally ΔGH = 0. The outcomes indicate that the Se-containing compound, where the donor ligands are attached to the porphyrin core by the spacer, outstands as the most promising candidate that is presented in this work. It displays a broad absorption in the visible and NIR regions to up to 1000 nm, suitable catalytic power, low Eb (in special in high dielectric constant environment, such as water) and the lowest ΔGH = +0.082 eV. This is comparable, in absolute values, to the value exhibited by platinum (ΔGH = −0.10 eV), one of the most efficient catalysts for HER.

卟啉是一类吸收阳光和促进植物光合作用的化学反应的有吸引力的物质。在这项工作中,我们采用了一种硅内设计策略,提出了一种新型卟啉基材料作为析氢反应(HER)的光催化剂。更具体地说,根据以下筛选标准,在密度泛函理论(DFT)框架内评估一组具有供体-受体结构的介位取代卟啉:i)在紫外-可见(UV-Vis)和近红外(NIR)范围内的广泛吸收光谱,ii)适合的氧化还原电位驱动上坡反应,导致分子氢的形成,iii)低激子结合自由能(Eb), iv)低氢结合自由能(ΔGH),一个应该呈现低HER过电位的量,理想情况下ΔGH = 0。结果表明,含硒化合物是本研究中最有前途的候选化合物,其中供体配体通过间隔剂附着在卟啉核上。它在可见光和近红外区具有广泛的吸收,可达1000 nm,催化功率合适,Eb低(特别是在高介电常数环境中,如水),最低ΔGH = +0.082 eV。这与铂(ΔGH =−0.10 eV)的绝对值相当,铂是最有效的HER催化剂之一。
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引用次数: 1
Simulation to estimate the correlation of porous structure properties of secondary batteries determined through machine learning 模拟估计通过机器学习确定的二次电池多孔结构特性的相关性
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-05-01 DOI: 10.1016/j.powera.2022.100094
Shota Ishikawa, Xuanchen Liu, Tae Hyoung Noh, Magnus So, Kayoung Park, Naoki Kimura, Gen Inoue, Yoshifumi Tsuge

The negative and positive electrodes of lithium-ion batteries exhibit different structural characteristics. In this study, considering the characteristics of each electrode layer of a lithium-ion battery, the correlation equation of the effective ion conductivity was formulated using a machine learning model. In general, the tortuosity depends on the porous structure, and therefore, the morphology of the packed particles. The graphite particles that constitute the negative electrode have a flat shape, in terms of the aspect ratio. Therefore, the tortuosity of a structure likely depends on the aspect ratio. In contrast, because the positive electrode represents a secondary aggregate, the tortuosity depends on the particle morphology. In this scenario, the parameters representing the particle shape are unclear. Considering these aspects, the tortuosity for the negative electrode in terms of the particle aspect ratio was predicted through nonlinear regression based on a support vector machine. The tortuosity for the positive electrode was predicted using the cross-sectional image of the electrode, with the particle shape considered as a feature. This clarified the correlation between the tortuosity and other structural properties or images. The obtained findings can be applied in various fields pertaining to porous materials and facilitate the optimization of structural designs.

锂离子电池的负极和正极具有不同的结构特征。本研究考虑锂离子电池各电极层的特性,利用机器学习模型建立了有效离子电导率的相关方程。一般来说,扭曲度取决于多孔结构,因此,堆积颗粒的形态。就纵横比而言,构成负极的石墨颗粒具有平坦的形状。因此,结构的弯曲度可能取决于纵横比。相反,由于正极代表次级聚集体,扭曲度取决于颗粒形态。在这种情况下,表示粒子形状的参数是不清楚的。考虑到这些方面,通过基于支持向量机的非线性回归预测了负极的粒子长径比扭曲度。使用电极的横截面图像来预测正极的扭曲度,并将颗粒形状作为特征。这澄清了扭曲度与其他结构特性或图像之间的相关性。所得结果可应用于多孔材料的各个领域,并有助于结构设计的优化。
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引用次数: 2
Microstructure-resolved degradation simulation of lithium-ion batteries in space applications 空间应用中锂离子电池微结构降解模拟
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-03-01 DOI: 10.1016/j.powera.2022.100083
Linda J. Bolay , Tobias Schmitt , Simon Hein , Omar S. Mendoza-Hernandez , Eiji Hosono , Daisuke Asakura , Koichi Kinoshita , Hirofumi Matsuda , Minoru Umeda , Yoshitsugu Sone , Arnulf Latz , Birger Horstmann

In-orbit satellite REIMEI, developed by the Japan Aerospace Exploration Agency, has been relying on off-the-shelf Li-ion batteries since its launch in 2005. The performance and durability of Li-ion batteries is impacted by various degradation mechanisms, one of which is the growth of the solid-electrolyte interphase (SEI). In this article, we analyse the REIMEI battery and parameterize a full-cell model with electrochemical cycling data, computer tomography images, and capacity fading experiments using image processing and surrogate optimization. We integrate a recent model for SEI growth into a full-cell model and simulate the degradation of batteries during cycling. To validate our model, we use experimental and in-flight data of the satellite batteries. Our combination of SEI growth model and microstructure-resolved 3D simulation shows, for the first time, experimentally observed inhomogeneities in the SEI thickness throughout the negative electrode for the degraded cells.

由日本宇宙航空研究开发机构开发的在轨卫星REIMEI自2005年发射以来一直依赖于现成的锂离子电池。锂离子电池的性能和耐久性受到多种降解机制的影响,其中一种降解机制是固体-电解质界面相(SEI)的生长。在本文中,我们分析了REIMEI电池,并利用电化学循环数据、计算机断层扫描图像和容量衰落实验,通过图像处理和代理优化,参数化了一个全电池模型。我们将最近的SEI生长模型整合到一个全电池模型中,并模拟了电池在循环过程中的退化。为了验证我们的模型,我们使用了卫星电池的实验和飞行数据。我们将SEI生长模型和微观结构分辨率的3D模拟相结合,首次在实验中观察到降解细胞负极上SEI厚度的不均匀性。
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引用次数: 7
The Battery Component Readiness Level (BC-RL) framework: A technology-specific development framework 电池组件准备水平(BC-RL)框架:一个特定于技术的开发框架
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-03-01 DOI: 10.1016/j.powera.2022.100089
Matthew Greenwood , Jens Matthies Wrogemann , Richard Schmuch , Hwamyung Jang , Martin Winter , Jens Leker

Government investment constitutes a large portion of overall investment in research and development of lithium-ion batteries (LIBs) and other future battery technologies with the goal of electrifying the transportation sector and so removing a major source of global greenhouse gas emissions. Poor investments, however, can result in taxpayer funding losses and political backlash, making clear communication and informed decision-making critical. This manuscript presents the Battery Component Readiness Level scale, an overhauled version of the Technology Readiness Level (TRL) scale currently utilized by the EU for innovation programs that has been customized for use in battery technology development. It retains the structure of the EU TRL scale while adding in-depth description of technology-specific development as well as discussion of aspects such as manufacturability and cost that are necessary to understand technological promise and risk. Its use by the EU and other parties involved in battery development can thus improve communication between all involved sectors, from government to academia to industry, and can aid in better-informed decision-making regarding investments. This can ultimately contribute to a more efficient electrification of the transportation sector and any other sectors where batteries display transformative potential.

政府投资占锂离子电池(lib)和其他未来电池技术研发总投资的很大一部分,其目标是使交通运输部门电气化,从而消除全球温室气体排放的主要来源。然而,糟糕的投资可能导致纳税人的资金损失和政治反弹,这使得清晰的沟通和明智的决策变得至关重要。本文介绍了电池组件准备水平量表,这是欧盟目前为电池技术开发定制的创新计划所使用的技术准备水平(TRL)量表的修订版本。它保留了欧盟TRL规模的结构,同时增加了对特定技术开发的深入描述,以及对理解技术前景和风险所必需的可制造性和成本等方面的讨论。因此,欧盟和其他参与电池开发的各方使用它可以改善从政府到学术界到工业界的所有相关部门之间的沟通,并有助于更好地制定投资决策。这最终可以为交通运输部门和电池显示变革潜力的任何其他部门提供更有效的电气化。
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引用次数: 0
3D generation and reconstruction of the fuel cell catalyst layer using 2D images based on deep learning 基于深度学习的二维图像燃料电池催化剂层的三维生成与重建
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-03-01 DOI: 10.1016/j.powera.2022.100084
Xuanchen Liu , Kayoung Park , Magnus So , Shota Ishikawa , Takeshi Terao , Kazuhiko Shinohara , Chiyuri Komori , Naoki Kimura , Gen Inoue , Yoshifumi Tsuge

The catalyst layer (CL) being the site of electrochemical reactions, is the core subunit of the membrane electrode assembly (MEA) in polymer electrolyte fuel cells (PEFCs). Thus, the porous structure of the CL has a significant influence on oxygen transfer resistance and affects the charge/discharge performance. In this study, the three-dimensional (3D) porous structure of the catalyst layer is reconstructed based on the deep convolutional generative adversarial network (DCGAN) deep learning method, utilizing focused ion beam scanning electron microscopy (FIB-SEM) microstructure graphs as training data. Each set of spatial-continuous microstructure graphs, generated by DCGAN with interpolation in latent space, is applied to build a unique 3D microstructure of the CL without the use of real FIB-SEM data. Meanwhile, distinct interpolation conditions in the DCGAN are discussed to optimize the ultimate structure by approaching the structural information to real data, including that of porosity, particle size distribution, and tortuosity. Moreover, the comparison of real and generated structural data reveal that the data generated by DCGAN shows an adjacency relationship with real data, indicating its potential applicability in the field of electrochemical simulation with reduced situational costs.

催化剂层(CL)是聚合物电解质燃料电池(pefc)中膜电极组件(MEA)的核心亚基,是电化学反应的场所。因此,CL的多孔结构对氧传递阻力有显著影响,影响充放电性能。本研究利用聚焦离子束扫描电子显微镜(FIB-SEM)微观结构图作为训练数据,基于深度卷积生成对抗网络(DCGAN)深度学习方法重构催化剂层的三维(3D)多孔结构。在不使用真实FIB-SEM数据的情况下,利用DCGAN生成的每组空间连续微观结构图,在潜在空间内进行插值,构建独特的CL三维微观结构。同时,讨论了DCGAN中不同的插值条件,通过将结构信息接近于实际数据,包括孔隙度、粒度分布和扭曲度等,来优化最终结构。此外,将真实结构数据与生成的结构数据进行对比,发现DCGAN生成的数据与真实数据呈现邻接关系,表明其在降低情景成本的电化学模拟领域具有潜在的适用性。
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引用次数: 2
Gold nanoparticles for power retention in electrochemical capacitors with KSCN-based aqueous electrolyte 金纳米颗粒在kscn基水溶液电解电容器中的保电性能
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-03-01 DOI: 10.1016/j.powera.2022.100087
Paulina Bujewska, Barbara Gorska, Krzysztof Fic

The paper reports the performance of the electrochemical capacitor operating with a nanoparticle-modified electrolyte. 7 mol L−1 KSCN aqueous solution, known as the electrolyte exhibiting redox activity originating from pseudohalide anion (SCN), has been enriched by gold nanoparticles at nanomolar concentration. The cycle life, specific energy of the device and power retention have been improved. The influence of nanoparticles concentration on the electrochemical capacitor performance has also been verified. All the nanoparticle-modified electrolytes display very high conductivity (∼370 mS cm−1); it is confirmed that the high energy density is retained at the whole range of applied current densities: 13.7 Wh kg−1 (at 1 A g−1) and 12.1 Wh kg−1 (at 20 A g−1).

本文报道了在纳米粒子修饰的电解液中工作的电化学电容器的性能。7 mol L−1的KSCN水溶液,被称为源于假卤化物阴离子(SCN−)的氧化还原活性电解质,被纳摩尔浓度的金纳米粒子富集。循环寿命、比能和保电性能均有提高。实验还验证了纳米颗粒浓度对电化学电容器性能的影响。所有纳米粒子修饰的电解质都显示出非常高的电导率(~ 370 mS cm−1);结果表明,在整个施加电流密度范围内,高能量密度保持不变:13.7 Wh kg - 1 (1ag - 1)和12.1 Wh kg - 1 (20ag - 1)。
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引用次数: 0
Bis(fluorosulfonyl)imide-based electrolyte for rechargeable lithium batteries: A perspective 可充电锂电池用双(氟磺酰)亚胺基电解质:展望
IF 4.5 Q2 CHEMISTRY, PHYSICAL Pub Date : 2022-03-01 DOI: 10.1016/j.powera.2022.100088
Ziyu Song , Xingxing Wang , Hao Wu , Wenfang Feng , Jin Nie , Hailong Yu , Xuejie Huang , Michel Armand , Heng Zhang , Zhibin Zhou

The inherent properties of non-aqueous electrolytes are highly associated with the identity of salt anions. To build highly conductive and chemically/electrochemically robust electrolytes for lithium-ion batteries (LIBs) and rechargeable lithium metal batteries (RLMBs), various kinds of weakly coordinating anions have been proposed as counterparts of lithium salts and ionic liquids. Among them, bis(fluorosulfonyl)imide anion ([N(SO2F)2], FSI) has aroused special attention in battery field due to the unique physical, chemical, and electrochemical properties of the FSI-based electrolytes. Herein, an overview on the synthetic methodologies of the FSI-based salts (e.g., alkali metal salts, ionic liquids) is provided, and their applications in LIBs and RLMBs are also updated. Future directions on developing FSI-based and/or FSI-derived electrolytes are presented. The present work is anticipated to inspire the design and screening of new anions for battery use, particularly, those stemming from sulfonimide anions.

非水电解质的固有性质与盐阴离子的特性密切相关。为了构建具有高导电性和化学/电化学稳定性的锂离子电池(LIBs)和可充电锂金属电池(rlmb)电解质,人们提出了各种弱配位阴离子作为锂盐和离子液体的替代物。其中,双(氟磺酰基)亚胺阴离子([N(SO2F)2]−,FSI−)由于FSI基电解质独特的物理、化学和电化学性能而引起了电池领域的特别关注。本文综述了fsi基盐(碱金属盐、离子液体)的合成方法,并对其在lib和rlmb中的应用进行了综述。展望了未来发展fsi基电解质和/或fsi衍生电解质的方向。目前的工作有望启发电池使用的新阴离子的设计和筛选,特别是来自磺酰亚胺阴离子的阴离子。
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引用次数: 15
期刊
Journal of Power Sources Advances
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