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IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/S2666-9358(25)00053-9

引用次数: 0

Optimization of single crystal surface and interface structures for electrocatalysis 电催化单晶表面及界面结构的优化

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100358

Haixiao Hu , Haiyan Liang , Xiaoyan Liu , Hehe Jiang , Moyu Yi , Yongzhong Wu , Xiaopeng Hao , Bin Chang , Weijia Zhou

For emerging renewable and sustainable energy technologies, single crystal materials have become key materials to enhance electrocatalytic performance because of their atomic-level ordered structures and tailorable surface and interfacial properties. Various single crystal types, including metals, semiconductors, ceramics, organics, and nanocrystals, exhibit superior catalytic selectivity and stability in reactions such as water splitting and carbon/nitrogen cycles, benefiting from high electrical conductivity, tunable energy bands, and active sites with high surface energy. Through surface modification, interfacial atomic doping, and heterostructure construction, the distribution of active sites, electronic structure, and mass transport can be precisely regulated, significantly optimizing the catalytic kinetics of single crystal materials. In situ characterizations elucidate catalytic mechanisms at the atomic scale, while emerging methods like AI-assisted synthesis and bio-template directed growth offer pathways to overcome bottlenecks in the precision and cost of single crystal preparation. In addressing stability challenges in complex environments, strategies such as organic-inorganic hybridization and gradient interface design effectively mitigate interfacial instability. Future research should focus on cross-scale structural regulation and multidisciplinary integration to facilitate the transition of single crystal electrocatalysts from fundamental research to industrial applications, enabling efficient energy conversion.

对于新兴的可再生和可持续能源技术，单晶材料由于其原子级有序结构和可定制的表面和界面特性而成为提高电催化性能的关键材料。各种单晶类型，包括金属、半导体、陶瓷、有机物和纳米晶体，在水分解和碳/氮循环等反应中表现出优异的催化选择性和稳定性，这得益于高导电性、可调谐的能带和具有高表面能的活性位点。通过表面修饰、界面原子掺杂和异质结构的构建，可以精确调控活性位点的分布、电子结构和质量输运，显著优化单晶材料的催化动力学。原位表征阐明了原子尺度上的催化机制，而人工智能辅助合成和生物模板定向生长等新兴方法为克服单晶制备的精度和成本瓶颈提供了途径。为了应对复杂环境下的稳定性挑战，有机-无机杂交和梯度界面设计等策略有效地减轻了界面的不稳定性。未来的研究应注重跨尺度结构调控和多学科整合，促进单晶电催化剂从基础研究向工业应用过渡，实现高效的能量转换。

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引用次数: 0

2D Ti3C2Tx as efficient cathode electrocatalyst for hybrid electrolyte Li-air battery 二维Ti3C2Tx作为混合电解质锂-空气电池的高效阴极电催化剂

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100357

Mingfu Yu, Xin Ma, Tianyu Zhang, Jie Li, Hong Sun

Hybrid electrolyte lithium-air batteries (HELABs) face challenges such as the high cathode overpotential, cycling instability, and catalyst degradation, limiting their widespread use in practical applications. This study employs density functional theory (DFT) to analyze the oxygen reduction reaction (ORR) free energy profile, overpotential, and adsorption energy of two-dimensional Ti₃C₂T_x as a cathode catalyst. The optimal oxygen adsorption sites on Ti₃C₂T_x surfaces are identified, and the charge transfer, band structure, density of states, and bonding characteristics after oxygen adsorption are quantitatively analyzed. Results suggest that Ti₃C₂T_x exhibits low overpotentials when used as a HELAB cathode electrocatalyst, with oxygen preferentially adsorbing at the top and bridge sites of Ti₃C₂ and Ti₃C₂F₂, respectively. These findings offer valuable insights for the application of MXenes in HELABs.

混合电解质锂空气电池（HELABs）面临着阴极高过电位、循环不稳定性和催化剂降解等挑战，限制了其在实际应用中的广泛应用。本研究采用密度泛函理论（DFT）分析了二维Ti3C2Tx作为阴极催化剂的氧还原反应（ORR）自由能谱、过电位和吸附能。确定了Ti3C2Tx表面的最佳氧吸附位点，定量分析了氧吸附后的电荷转移、能带结构、态密度和成键特性。结果表明，作为HELAB阴极电催化剂，Ti3C2Tx表现出较低的过电位，氧优先吸附在Ti3C2和Ti3C2F2的顶部和桥位。这些发现为MXenes在HELABs中的应用提供了有价值的见解。

引用次数: 0

Identifying the tri-roles of anion vacancy on improving K-ion storage 确定阴离子空位对改善k离子储存的三重作用

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100351

Yuan Zhang , Yurong You , Rongxiang Hu , Rui Wang , Yifan Su , Xin Cao , Dawei Sha , Long Pan , Zhengming Sun

Anion vacancy engineering (AVE) is an emerging strategy to improve K-ion storage of conversion-type anode materials, despite its intensive application in Li/Na-ion batteries. The existing mechanisms of AVE's effects mainly focus on charge transfer but fail to clarify other critical issues. Here, we propose a new insight into AVE's effect on K-ion storage by introducing Te vacancies into a representative conversion-type NiTe. In addition to existing mechanisms, we demonstrate Te vacancies play three other unprecedented roles. (1) Te vacancies minimize the intrinsic volume strain from 15% to 6%, significantly suppressing anode pulverization and element dissolution. (2) Te vacancies induce the in-situ formation of a thin yet robust KF-based inorganic-rich solid electrolyte interphase, further accommodating volume strain and element dissolution. (3) Te vacancies reduce Ni-Te bond lengths and promote K-ion diffusion by modulating local atomic structure. Therefore, NiTe₁₋_x delivers an outstanding cycling performance (229.5 mAh g⁻¹ at 3.0 A g⁻¹ for 1350 cycles) and rate capability (171.7 mAh g⁻¹ at 5.0 A g⁻¹). Furthermore, NiTe_1−x-based full cells showcase a remarkable energy density of 200.4 Wh kg⁻¹. This work comprehensively elucidates the AVE's effects on alkali-ion storage, promoting the development of advanced conversion-type anode materials for practical applications.

阴离子空位工程（AVE）是一种新兴的改善转换型负极材料k离子存储的策略，尽管它在Li/ na离子电池中得到了广泛的应用。现有的AVE效应机制主要集中在电荷转移上，而没有阐明其他关键问题。本文通过在具有代表性的转换型NiTe中引入Te空位，对AVE对k离子存储的影响提出了新的见解。除了现有机制外，我们还证明了空缺还发挥了另外三个前所未有的作用。(1)空穴使本质体积应变减小15% ~ 6%，显著抑制阳极粉化和元素溶解。(2)空位诱导原位形成薄而坚固的kf基富无机固体电解质界面，进一步适应体积应变和元素溶解。(3)空位通过调节局域原子结构，减少Ni-Te键长，促进k离子扩散。因此，NiTe1−x具有出色的循环性能（229.5 mAh g−1,3.0 A g−1,1350次循环）和速率能力（171.7 mAh g−1,5.0 A g−1）。此外，基于NiTe1−x的全电池显示出200.4 Wh kg−1的显著能量密度。这项工作全面阐明了AVE对碱离子存储的影响，促进了先进转化型阳极材料的实际应用。

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引用次数: 0

PA-doped high-temperature proton exchange membranes containing bis-cation pairs with excellent PA retention capability for fuel cells 含双阳离子对的PA掺杂高温质子交换膜具有优异的PA保留性能

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100353

Tong Mu, Xinyue Hu, Yue Ao, Yuetong Gao, Binghui Liu, Chengji Zhao

The thiol-imidazole functionalized (p-triphenyl-pentafluorobenzaldehyde) polymer (IMPTP) was prepared and quaternized with different side chains to obtain imidazolium-modified Me-IMPTP, He-IMPTP and BIM-IMPTP membranes for application in high-temperature proton exchange membrane fuel cells (HT-PEMFCs). The presence of the thioether group in the polymers enabled radical scavenging for antioxidant properties, while imidazolium cations interacted strongly with H₂PO₄⁻ to prevent phosphoric acid (PA) leaching. The prepared BIM-IMPTP membrane incorporating bisimidazolium cation string with a long alkyl spacer demonstrated the highest mass retention of 82.93% after being immersed in Fenton's reagent for 24 h. Additionally, the PA-doped BIM-IMPTP membranes exhibited excellent PA retention under high-humidity conditions (80 °C/100% RH). The single cell equipped with the BIM-IMPTP/320%PA membrane achieved a maximum power density (PD_max) of 945 mW cm⁻² at 160 °C. Among the four membranes with a similar acid doping content (ADC), the BIM-IMPTP/163%PA membrane with bis-cation pairs in the side chains exhibited a well-developed microphase-separated structure and high proton conductivity (119.0 mS cm⁻¹ at 180 °C). The single cell assembled with BIM-IMPTP/163%PA membrane maintained a PD_max of 613 mW cm⁻² at 160 °C and demonstrated long-term operational stability under both 150 °C/400 mA cm⁻² and 80 °C/200 mA cm⁻² conditions. These results indicate that the introduction of thioether and bis-cation pairs in the structural design of polymers contributes significantly to the long-term stability of HT-PEMs.

制备了巯基咪唑功能化（对三苯基五氟苯甲醛）聚合物（IMPTP），并进行了不同侧链的季铵化，得到了咪唑修饰的Me-IMPTP、He-IMPTP和bimm -IMPTP膜，用于高温质子交换膜燃料电池（ht - pemfc）。聚合物中硫醚基团的存在使自由基清除具有抗氧化性能，而咪唑阳离子与H2PO4−强相互作用以防止磷酸（PA）浸出。在Fenton试剂中浸泡24 h后，双咪唑阳离子链与长烷基间隔的BIM-IMPTP膜的质量保留率最高，为82.93%。此外，在高湿条件下（80°C/100% RH），掺杂PA的BIM-IMPTP膜具有良好的PA保留率。配备BIM-IMPTP/320%PA膜的单体电池在160℃下获得了945 mW cm - 2的最大功率密度（PDmax）。在四种酸掺杂含量（ADC）相似的膜中，侧链中含有双阳离子对的bimm - imptp /163%PA膜具有良好的微相分离结构和高质子电导率（180℃时为119.0 mS cm−1）。用bimimptp /163%PA膜组装的单细胞在160°C下保持613 mW cm - 2的PDmax，在150°C/400 mA cm - 2和80°C/200 mA cm - 2条件下均表现出长期的工作稳定性。这些结果表明，在聚合物结构设计中引入硫醚和双阳离子对对HT-PEMs的长期稳定性有重要贡献。

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引用次数: 0

Asymmetric ruthenium-iron dipole enabling fast alkaline water splitting on ruthenium-doped iron-nickel layered double hydroxides 不对称钌-铁偶极子使碱水在钌掺杂铁-镍层状双氢氧化物上快速分解

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100359

Jiayang Li , Gaowa Naren , Chunmei Tang , Lixin Xing , Ling Meng , Ning Wang , Ruiming Zhang , Siyu Ye , Liguang Wang , Lei Du

Electrically driven water splitting is an efficient method for green hydrogen production; however, its practical application is substantially constrained by the kinetically sluggish anodic oxygen evolution reaction (OER). Ruthenium (Ru) and its oxides are widely recognized as highly active OER catalysts. Although Ru is significantly cheaper than iridium (Ir), further reducing its content remains desirable. Herein, atomically dispersed Ru is doped into iron-nickel layered double hydroxides (Ru-FeNi-LDH) to decrease the Ru usage. We found that the Ru doping limit is roughly 9 wt%, and the Ru doping content significantly alters the OER kinetics—note that the high Ru concentration remarkably damages the Ru-FeNi-LDH structure and leads to agglomeration formation. By optimizing the Ru doping content to 3.3 wt%, the Ru-FeNi-LDH presents a low overpotential of 230 mV to reach a current density of 10 mA cm⁻² in 1 M KOH, which is far better than the reference FeNi-LDH (280 mV) and RuO₂ (350 mV). In the overall water splitting test, the current density of 10 mA cm⁻² can be reached at a low voltage of 1.52 V, with stable operation for 80 h. Interestingly, Ru and Fe form an asymmetric Ru-Fe dipole, which is likely doped together into the LDH because the content of Fe instead of Ni is dependent on Ru content in experimental results. The electron-deficient feature of the Ru-Fe dipole thus facilitates the OER process. This work demonstrates a dual-transition metal synergy, providing a design strategy for OER and related catalysts.

电驱动水裂解是一种高效的绿色制氢方法；然而，它的实际应用受到动力学缓慢的阳极析氧反应（OER）的很大限制。钌（Ru）及其氧化物是公认的高活性OER催化剂。虽然钌比铱（Ir）便宜得多，但进一步降低其含量仍然是可取的。在这里，原子分散的Ru被掺杂到铁镍层状双氢氧化物（Ru- feni - ldh）中，以减少Ru的使用。我们发现Ru的掺杂极限约为9 wt%，并且Ru的掺杂含量显著改变了OER动力学，注意高浓度的Ru显著破坏了Ru- feni - ldh结构并导致团聚形成。通过将Ru掺杂量优化到3.3 wt%， Ru-FeNi-LDH在1 M KOH下的过电位为230 mV，电流密度为10 mA cm−2，远优于参考FeNi-LDH （280 mV）和RuO2 （350 mV）。在整体水分解测试中，在1.52 V的低电压下，电流密度可达到10 mA cm−2，稳定运行80 h。有趣的是，Ru和Fe形成了不对称的Ru-Fe偶极子，很可能是一起掺杂到LDH中，因为实验结果中依赖于Ru含量的是Fe而不是Ni。因此，Ru-Fe偶极子的缺电子特性促进了OER过程。这项工作证明了双过渡金属协同作用，为OER和相关催化剂的设计提供了一种策略。

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引用次数: 0

A new pyridine-based porous organic polymer composited high-temperature proton exchange membrane 一种新型吡啶基多孔有机聚合物复合高温质子交换膜

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100354

Weiyu Zhang , Jie Li , Hong Li , Yi Tang , Tianqi Yang , Xiaofei Ye , Weiyi Jin , Yiming Sun , Yicheng Dong , Xiangdong Zhang , Chenliang Gong

As promising high-temperature proton exchange membranes, phosphoric acid (PA) doped polybenzimidazole (PBI) membranes still face challenges, including excessive PA leaching and limited long-term stability. The preparation of mixed matrix membranes (MMMs) has emerged as a viable strategy to address these limitations, which can combine the excellent mechanical properties of polymers with the structural advantages of porous fillers. Among various filler materials, nitrogen-containing porous organic polymers (POPs) have shown particular promise because of their excellent compatibility with polymers. Therefore, in this work, a new pyridine-based POP called Py-POP was synthesized. Py-POP was mixed with commercial poly[2,2′-(p-oxidiphenylene)-5,5′-benzimidazole] (OPBI) to prepare MMMs. Theoretical calculations indicate that the pyridine groups exhibit strong interactions with PA, significantly enhancing both PA retention and proton conduction efficiency. Remarkably, the PA retention rate of the composite membrane doped with 10 wt% Py-POP is 77.2% at 80 °C/40% RH, which is much higher than that of the OPBI (62.7%). Furthermore, the membrane achieves an outstanding proton conductivity of 0.173 S cm⁻¹ at 180 °C, which is 4.2 times higher than that of the OPBI membrane. The peak power density of the composite membrane can achieve 915.1 mW cm⁻² and remains at 891.5 mW cm⁻² after 80 cycles of testing at 180 °C.

磷酸（PA）掺杂聚苯并咪唑（PBI）膜作为一种很有前景的高温质子交换膜，仍然面临着PA浸出过多和长期稳定性有限的挑战。混合基质膜（MMMs）的制备已经成为解决这些限制的可行策略，它可以将聚合物的优异机械性能与多孔填料的结构优势结合起来。在各种填充材料中，含氮多孔有机聚合物（pop）因其与聚合物的良好相容性而具有特殊的应用前景。因此，本文合成了一种新的吡啶基POP - Py-POP。将Py-POP与商品聚[2,2 ' -（对氧化苯）-5,5 ' -苯并咪唑]（OPBI）混合制备MMMs。理论计算表明，吡啶基团与PA具有较强的相互作用，显著提高了PA的保留率和质子传导效率。值得注意的是，在80°C/40% RH下，掺10 wt% Py-POP的复合膜的PA保留率为77.2%，远高于OPBI的62.7%。此外，该膜在180°C时的质子电导率为0.173 S cm−1，是OPBI膜的4.2倍。复合膜的峰值功率密度可达915.1 mW cm−2，在180℃下经过80次循环测试后仍保持在891.5 mW cm−2。

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引用次数: 0

Dual-pathway self-promoting piezocatalytic H2O2 generation over Bi5Ti3FeO15 nanofibers and the mechanism Bi5Ti3FeO15纳米纤维双途径自促进压电催化生成H2O2及其机理

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100350

Jiayun Xu , Xun Sun , Fei Wang, Xinyan Wu, Yongcheng Zhang, Qiang Li, Wanneng Ye

Piezocatalytic hydrogen peroxide (H₂O₂) generation is a promising synthesis method that has received increasing attention; however, the reaction pathway requires further investigation. Here, Bi₅Ti₃FeO₁₅ nanofibers are used to generate H₂O₂ by harvesting mechanical energy, and the reaction pathways are investigated. The H₂O₂ yield over Bi₅Ti₃FeO₁₅ nanofibers steadily increases from 331 μmol g⁻¹ h⁻¹ in the first cycle to 746 μmol g⁻¹ h⁻¹ in the tenth cycle in pure water without a sacrificial agent. Reliable reaction pathways are revealed by monitoring the pH value changes in the reaction solution during the H₂O₂ generation process. In the H₂O₂ generation process, the water oxidation reaction (WOR) provides a large amount of H⁺ in the reaction solution, which promotes the oxygen reduction reaction (ORR) for H₂O₂ generation. Therefore, an efficient synergistic effect between ORR and WOR achieves dual-pathway H₂O₂ generation, contributing to the excellent piezocatalytic performance of Bi₅Ti₃FeO₁₅ nanofibers. Furthermore, mechanistic studies indicate that the piezocatalytic H₂O₂ generation follows the energy band theory. This work not only demonstrates Bi₅Ti₃FeO₁₅ nanofibers as efficient piezocatalysts for H₂O₂ generation but also provides a simple and effective approach to elucidate reaction pathways. This approach can be applied in photocatalytic, tribocatalytic, and electrocatalytic H₂O₂ generation.

压电催化生成过氧化氢（H2O2）是一种很有前途的合成方法，受到越来越多的关注；然而，反应途径还有待进一步研究。本研究利用Bi5Ti3FeO15纳米纤维通过收集机械能产生H2O2，并对反应途径进行了研究。在无牺牲剂的情况下，Bi5Ti3FeO15纳米纤维的H2O2产率从第一次循环的331 μmol g−1 h−1稳步提高到第10次循环的746 μmol g−1 h−1。通过对H2O2生成过程中反应溶液pH值变化的监测，揭示了可靠的反应途径。在H2O2生成过程中，水氧化反应（water oxidation reaction， WOR）在反应溶液中提供了大量的H+，促进了生成H2O2的氧还原反应（oxygen reduction reaction， ORR）。因此，ORR和WOR之间的高效协同作用实现了双途径生成H2O2，从而使Bi5Ti3FeO15纳米纤维具有优异的压催化性能。此外，机理研究表明，压电催化生成H2O2遵循能带理论。这项工作不仅证明了Bi5Ti3FeO15纳米纤维是H2O2生成的高效压电催化剂，而且还提供了一种简单有效的方法来阐明反应途径。该方法可用于光催化、摩擦催化和电催化生成H2O2。

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引用次数: 0

Hierarchically mesoporous Fe-N-C single-atom catalysts for efficient oxygen electrocatalysis in rechargeable zinc-air batteries 分级介孔Fe-N-C单原子催化剂在可充电锌空气电池中的高效氧电催化

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100352

Biyan Zhuang , Nengneng Xu , Xiaoqian Xu , Lingyu Dai , Yongxia Wang , Min Wang , Kai Wu , Jinli Qiao

Rechargeable zinc-air batteries (ZABs) hold significant promise for next-generation energy storage due to their unique advantages in safety, energy and cost. However, their commercial application remains hindered by the sluggish kinetics of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), necessitating the development of highly efficient and durable electrocatalysts. Herein, we report a hierarchically mesoporous Fe-N-C catalyst (Fe-N/MPC_S500) synthesized via a template-assisted method, which exhibits exceptional bifunctional ORR/OER performance. The Fe-N/MPC_S500 catalyst achieves a positive ORR half-wave potential (0.86 V), along with a low OER over-potential of 510 mV at 10 mA cm⁻², surpassing those of most non-precious metal catalysts. Furthermore, in a liquid-state ZAB, Fe-N/MPC_S500 delivers a high specific capacity of 708 mAh g⁻¹, a peak power density of 409 mW cm⁻², and stable charge-discharge cycling over 470 h, outperforming commercial Pt/C + Ir/C catalysts. The outstanding performance is attributed to the hierarchical porosity, optimized Fe-N coordination, and enhanced electron/mass transport. This work presents a scalable and low-cost strategy for developing high-performance single-atom catalysts, paving the way for practical deployment in energy conversion and storage technologies.

可充电锌空气电池（ZABs）由于其在安全、能源和成本方面的独特优势，在下一代储能领域具有重要的应用前景。然而，由于氧还原反应（ORR）和析氧反应（OER）的动力学缓慢，它们的商业应用仍然受到阻碍，因此需要开发高效耐用的电催化剂。本文报道了一种通过模板辅助方法合成的分层介孔Fe-N- c催化剂（Fe-N/MPCS500），该催化剂具有优异的双功能ORR/OER性能。Fe-N/MPCS500催化剂的ORR半波电位为正（0.86 V），在10 mA cm - 2下的OER过电位为510 mV，超过了大多数非贵金属催化剂。此外，在液态ZAB中，Fe-N/MPCS500具有708 mAh g−1的高比容量，409 mW cm−2的峰值功率密度，以及超过470 h的稳定充放电循环，优于商用Pt/C + Ir/C催化剂。优异的性能归功于分层孔隙度、优化的Fe-N配位和增强的电子/质量输运。这项工作为开发高性能单原子催化剂提供了一种可扩展和低成本的策略，为能量转换和存储技术的实际部署铺平了道路。

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引用次数: 0

Multi-scale modeling of the multi-phase flow in water electrolyzers for green hydrogen production 绿色制氢水电解槽内多相流的多尺度建模

IF 13.8

材料导报:能源(英文)

Pub Date : 2025-08-01 DOI: 10.1016/j.matre.2025.100356

Lizhen Wu , Qing Wang , Wenzhi Li , Mingcong Tang , Liang An

Water electrolyzers play a crucial role in green hydrogen production. However, their efficiency and scalability are often compromised by bubble dynamics across various scales, from nanoscale to macroscale components. This review explores multi-scale modeling as a tool to visualize multi-phase flow and improve mass transport in water electrolyzers. At the nanoscale, molecular dynamics (MD) simulations reveal how electrode surface features and wettability influence nanobubble nucleation and stability. Moving to the mesoscale, models such as volume of fluid (VOF) and lattice Boltzmann method (LBM) shed light on bubble transport in porous transport layers (PTLs). These insights inform innovative designs, including gradient porosity and hydrophilic-hydrophobic patterning, aimed at minimizing gas saturation. At the macroscale, VOF simulations elucidate two-phase flow regimes within channels, showing how flow field geometry and wettability affect bubble discharging. Moreover, artificial intelligence (AI)-driven surrogate models expedite the optimization process, allowing for rapid exploration of structural parameters in channel-rib flow fields and porous flow field designs. By integrating these approaches, we can bridge theoretical insights with experimental validation, ultimately enhancing water electrolyzer performance, reducing costs, and advancing affordable, high-efficiency hydrogen production.

水电解槽在绿色制氢中起着至关重要的作用。然而，它们的效率和可扩展性经常受到各种尺度（从纳米尺度到宏观尺度）的气泡动力学的影响。本文探讨了多尺度模型作为可视化多相流和改善水电解槽质量传递的工具。在纳米尺度上，分子动力学（MD）模拟揭示了电极表面特征和润湿性如何影响纳米泡的成核和稳定性。从中尺度来看，流体体积（VOF）和晶格玻尔兹曼方法（LBM）等模型揭示了多孔输运层（ptl）中的气泡输运。这些见解为创新设计提供了灵感，包括梯度孔隙度和亲水-疏水模式，旨在最大限度地降低气体饱和度。在宏观尺度上，VOF模拟阐明了通道内的两相流动状态，显示了流场几何形状和润湿性如何影响气泡放电。此外，人工智能（AI）驱动的代理模型加快了优化过程，允许快速探索通道肋流场和多孔流场设计的结构参数。通过整合这些方法，我们可以将理论见解与实验验证相结合，最终提高水电解槽的性能，降低成本，推进经济实惠的高效制氢。

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引用次数: 0