International Journal of Hydrogen Energy最新文献_第9页

Nitrogen-doped hollow mesoporous carbon spheres loaded with Pt nanoparticles for PEM water electrolysis 载Pt纳米粒子的氮掺杂中空介孔碳球用于PEM水电解

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153636

Yan Zhou , Yufeng Gu , Guomin Tong , Jiabing Luo , Xingzhao Wang , Qian Di , Han Tang , Shutao Wang , Jun Zhang

The development of a low platinum (Pt) loading, highly efficient and stable cathode catalyst is an important part of achieving a large-scale application of PEM water electrolysis. In this work, we developed a Pt-based composite catalyst with low Pt loading, ultra-small Pt nanoparticle size, and ultra-low overpotential with nearly 4 times the mass activity of commercial Pt/C, as well as excellent stability. By modulating the pyridine nitrogen content in the nitrogen-doped carbon carrier, we optimized the dispersion, adsorption and anchoring of the Pt precursor. The valence state of the active component was tuned to improve the catalytic activity of hydrogen evolution reaction (HER) by electron transfer between the non-metallic nitrogen and the noble metal Pt, and the noble metal loading was effectively reduced. Through the synergistic effect of multiple domain confinement by the special structure of hollow mesoporous carbon spheres and the strong electronic metal-support interaction (EMSI) effect, the problem of Pt particle agglomeration during the reduction and electrochemical decomposition of water is alleviated, resulting in a catalyst with high noble metal utilization, excellent catalytic activity and stability, which has the potential to be applied in PEM electrolyzers.

开发低铂负载、高效稳定的阴极催化剂是实现PEM水电解大规模应用的重要组成部分。在这项工作中，我们开发了一种基于Pt的复合催化剂，具有低Pt负载，超小Pt纳米颗粒尺寸，超低过电位，其质量活性几乎是商用Pt/C的4倍，并且具有出色的稳定性。通过调节氮掺杂碳载体中吡啶氮的含量，优化了铂前驱体的分散、吸附和锚定。通过非金属氮与贵金属Pt之间的电子转移，调整活性组分的价态，提高析氢反应的催化活性，有效地减少了贵金属的负载。通过中空介孔碳球特殊结构的多畴约束协同效应和强电子金属-载体相互作用（EMSI）效应，缓解了水还原和电化学分解过程中Pt颗粒团聚的问题，得到了一种贵金属利用率高、催化活性和稳定性优异的催化剂，具有应用于PEM电解槽的潜力。

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引用次数: 0

Dysprosium-driven electronic regulation in Fe/CoB catalysts: Efficient hydrogen generation from NaBH4 hydrolysis 镝驱动的Fe/CoB催化剂的电子调控：NaBH4水解高效产氢

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153706

Chenxi Shang , Zhendong Gao , Boxuan Lu , Huaxia Zhou , Tingting Tang , Tayirjan Taylor Isimjan , Xiulin Yang

Rare-earth metal-based materials have rapidly gained attention as leading candidates for high-performance hydrogen storage, offering a promising direction for the advancement of clean energy technologies. In this study, a novel composite catalyst (Fe–Dy₂O₃/CoB) was constructed by introducing the rare-earth metals dysprosium (Dy), which significantly enhanced the catalytic performance of sodium borohydride hydrolysis. The experimental findings revealed that the Fe–Dy₂O₃/CoB catalyst demonstrated outstanding hydrogen generation efficiency (5512.4 mL min⁻¹ g⁻¹), accompanied by a notably low apparent activation energy (47.81 kJ mol⁻¹) at 25 °C. Our results reveal that the incorporation of dysprosium not only optimized the electronic structure of the catalyst but also significantly improved the adsorption and activation of reactants. Additionally, the inclusion of iron imparted magnetic properties to the catalyst, facilitating easy separation and recycling via an external magnetic field. Notably, the hydrogen generated via this catalytic system is sufficient to power fuel cell-driven small vehicles, fully showcasing its practical application capability in on-demand hydrogen supply scenarios. This work highlights the untapped potential of rare-earth elements in tailoring the electronic structure of multi-component catalysts. It establishes a generalizable strategy for designing next-generation hydrogen generation systems based on NaBH₄ hydrolysis.

稀土金属基材料作为高性能储氢材料的主要候选材料迅速受到关注，为清洁能源技术的发展提供了一个有希望的方向。本研究通过引入稀土金属镝（Dy）构建了Fe-Dy2O3 /CoB复合催化剂，显著提高了硼氢化钠水解的催化性能。实验结果表明，Fe-Dy2O3 /CoB催化剂在25℃条件下具有较低的表观活化能（47.81 kJ mol−1）和较好的产氢效率（5512.4 mL min−1 g−1）。结果表明，镝的加入不仅优化了催化剂的电子结构，而且显著提高了催化剂对反应物的吸附和活化能力。此外，铁的内含物赋予催化剂磁性，使其易于通过外部磁场分离和回收。值得注意的是，通过该催化系统产生的氢气足以为燃料电池驱动的小型车辆提供动力，充分展示了其在按需供氢场景中的实际应用能力。这项工作突出了稀土元素在定制多组分催化剂的电子结构方面尚未开发的潜力。建立了基于NaBH4水解的下一代制氢系统设计的通用策略。

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引用次数: 0

First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K) XMg2H5 （X =Li, Na， K）结构、弹性、电子、光学、热力学、声子和储氢性能的第一性原理研究

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153663

Salih Ermiş , Sümeyra Yamçıçıer , Cihan Kürkçü

First-principles density functional theory calculations were performed to investigate the structural, elastic, electronic, optical, thermodynamic, and hydrogen storage properties of LiMg₂H₅, NaMg₂H₅, and KMg₂H₅ compounds. All structures crystallize in the orthorhombic Pmmn phase and exhibit negative formation energies (−0.207, −0.183, and −0.242 eV), indicating thermodynamic stability. The calculated bulk and shear moduli are 45.27 and 35.22 GPa for LiMg₂H₅, 22.48 and 19.53 GPa for NaMg₂H₅, and 36.63 and 26.67 GPa for KMg₂H₅, revealing strong interatomic bonding and mechanical stability. The corresponding Poisson's ratios (0.19–0.24) confirm brittle elastic behavior. The electronic band gaps are 2.97 eV for LiMg₂H₅, 3.07 eV for NaMg₂H₅, and 2.76 eV for KMg₂H₅, verifying their semiconducting character, which is suitable for hydrogen-related applications. Optical analysis indicates pronounced interband transitions in the ultraviolet region with plasmon peaks around 9–12 eV. The Debye temperatures obtained from thermodynamic analysis are 807.62 K, 547.98 K, and 588.16 K, respectively, implying stable lattice dynamics. The theoretical gravimetric hydrogen capacities are 8.32 wt%, 6.58 wt%, and 5.43 wt%, with corresponding desorption temperatures of 152.47 K, 135.14 K, and 178.59 K. These results provide detailed insight into the structural stability, mechanical hardness, electronic nature, and hydrogen storage potential of Mg-based hydrides.

采用第一性原理密度泛函理论计算研究了LiMg2H5、NaMg2H5和KMg2H5化合物的结构、弹性、电子、光学、热力学和储氢性能。所有结构均在正交Pmmn相结晶，并表现出负的形成能（- 0.207,- 0.183和- 0.242 eV），表明热力学稳定性。LiMg2H5的体积和剪切模量分别为45.27和35.22 GPa， NaMg2H5的体积和剪切模量分别为22.48和19.53 GPa， KMg2H5的体积和剪切模量分别为36.63和26.67 GPa，显示出较强的原子间键和力学稳定性。相应的泊松比（0.19-0.24）证实了其脆弹性行为。LiMg2H5的电子带隙为2.97 eV， NaMg2H5为3.07 eV， KMg2H5为2.76 eV，验证了它们的半导体特性，适合与氢相关的应用。光学分析表明，在紫外区有明显的带间跃迁，等离子体峰值约为9-12 eV。热力学分析得到的Debye温度分别为807.62 K、547.98 K和588.16 K，表明晶格动力学稳定。理论重量氢容量分别为8.32 wt%、6.58 wt%和5.43 wt%，对应的解吸温度分别为152.47 K、135.14 K和178.59 K。这些结果为镁基氢化物的结构稳定性、机械硬度、电子性质和储氢潜力提供了详细的见解。

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引用次数: 0

Enhancing cost-effectiveness of offshore green hydrogen production through integrated wind-solar-storage system 通过集成的风能-太阳能存储系统提高海上绿色制氢的成本效益

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153697

Wenxuan Guo , Lijie Wang , Xinrong Yan , Zhongyang Zhao , Linjie Xu , Yuhao Shao , Yangshu Lin , Haidong Fan , Yi Ding , Yurong Xie , Yongxin Zhang , Chao Yang , Chenghang Zheng , Xiang Gao

Green hydrogen emerges as a key decarbonization solution for China's energy transition. This study explores the technical and economic viability of an offshore hydrogen production system powered by renewable energy sources, with a particular focus on a 3000 MW wind farm (a typical sea area). Utilizing techno-economic modelling, the study aims to optimize system components and forecast hydrogen production costs. The research identifies an optimal configuration that significantly reduces the levelized cost of hydrogen (LCOH) to 37.98 CNY/kg. This is achieved through the integration of 3820 MW of floating photovoltaic (PV) capacity and 2133 MWh of battery energy storage systems (BESS). The PV installations are the primary driver of cost reduction, lowering the LCOH by an estimated 1.47 CNY/kg. While BESS enhances system performance, its impact on cost reduction is less significant. The integration of PV capacity enhances electrolyzer efficiency and productivity, increasing annual operational hours by approximately 1132 h. The study projects that offshore green hydrogen will become competitive with grey hydrogen by 2035 and could surpass blue hydrogen in medium-to fast-advancement scenarios by 2050. The cost of hydrogen production is influenced by wind turbine and electrolyzer costs, which could further decrease with technological advancements, making green hydrogen highly competitive by 2050.This research underscores the importance of integrating offshore wind and floating PV for cost-effective, sustainable hydrogen production, providing insights into its potential as a key element in the transition to a zero-carbon energy economy.

绿色氢成为中国能源转型的关键脱碳解决方案。本研究探讨了一个由可再生能源驱动的海上制氢系统的技术和经济可行性，特别关注一个3000兆瓦的风电场（一个典型的海域）。利用技术经济模型，该研究旨在优化系统组件并预测制氢成本。该研究确定了一种最佳配置，可将氢的平准化成本（LCOH）显著降低至37.98元/千克。这是通过集成3820兆瓦的浮动光伏（PV）容量和2133兆瓦时的电池储能系统（BESS）来实现的。光伏装置是降低成本的主要驱动力，每公斤的LCOH估计降低了1.47元。虽然BESS提高了系统性能，但它对降低成本的影响不太显著。光伏发电能力的整合提高了电解槽的效率和生产率，每年的运行时间增加了约1132小时。该研究预计，到2035年，海上绿色氢将与灰色氢竞争，到2050年，在中高速发展的情况下，可能会超过蓝色氢。氢气生产的成本受到风力涡轮机和电解槽成本的影响，随着技术的进步，这些成本可能会进一步降低，到2050年，绿色氢气将具有很强的竞争力。这项研究强调了整合海上风能和浮式光伏对于经济高效、可持续制氢的重要性，并提供了其作为向零碳能源经济过渡的关键因素的潜力。

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引用次数: 0

Cobalt-incorporated iron sulfide with lattice compression for efficient alkaline hydrogen evolution 结合钴的硫化铁与晶格压缩有效碱氢演化

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153728

Wen Xin , Yuqian He , Fanqiang Bu , Li Sun , Wei Kan , Chunmei Lv , Yanqing Jiao , Bing Zhao , Xiuwen Wang

Engineering the electronic structure of transition metal sulfide has become a promising strategy for designing highly efficient catalysts to enhance alkaline hydrogen evolution reaction (HER) performance. Herein, we report a lattice compression strategy that involves incorporating Co into Fe₃S₄ nanosheets (Co–Fe₃S₄). The optimized Co–Fe₃S₄ achieves a low overpotential of 109 mV at 10 mA cm⁻² in 1.0 M KOH, significantly outperforming Fe₃S₄ (178 mV). The Co–Fe₃S₄‖RuO₂ electrolyzer delivers a low cell voltage of 1.66 V to reach 10 mA cm⁻², which is comparable to the commercial Pt/C‖RuO₂ pair (1.58 V). Notably, the Co–Fe₃S₄‖RuO₂ system shows excellent electrochemical stability, with only a 2.44 % decay after 100 h of operation. Theoretically calculations demonstrate that lattice compression in Co–Fe₃S₄ modulates electronic redistribution, optimizing the d-band center and enhancing H∗ adsorption, while the positive synergy between Fe and Co accelerates water dissociation and significantly lowers the energy barrier of the rate-determining step from ∗(H–OH) to ∗H, making Co–Fe₃S₄ thermodynamically favorable for achieving outstanding HER kinetics compared to Fe₃S₄. This work offers a feasible strategy for modulating the composition and electronic structure of electrocatalysts, advancing the development of sustainable hydrogen production technologies.

改造过渡金属硫化物的电子结构已成为设计高效催化剂以提高碱性析氢反应（HER）性能的一种很有前途的策略。在此，我们报告了一种晶格压缩策略，该策略涉及将Co纳入Fe3S4纳米片（Co - Fe3S4）。优化后的Co-Fe3S4在1.0 M KOH条件下，在10 mA cm−2下的过电位为109 mV，显著优于Fe3S4 （178 mV）。Co-Fe3S4‖RuO2电解槽提供1.66 V的低电池电压，达到10 mA cm−2，可与商用Pt/C‖RuO2对（1.58 V）相媲美。值得注意的是，Co-Fe3S4‖RuO2体系表现出优异的电化学稳定性，运行100 h后仅衰减2.44%。理论计算表明，Co - Fe3S4中的晶格压缩调节了电子再分配，优化了d带中心并增强了H *吸附，而Fe和Co之间的正协同作用加速了水的解离，并显著降低了从∗(H - oh)到∗H的速率决定步骤的能势，使得Co - Fe3S4在热力学上比Fe3S4更有利于实现优异的HER动力学。本研究为调节电催化剂的组成和电子结构，促进可持续制氢技术的发展提供了可行的策略。

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引用次数: 0

Nitride and amorphous/crystalline multilayers as hydrogen permeation barriers 氮化物和非晶/结晶多层膜作为氢渗透屏障

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153638

Balint Istvan Hajas , Vincenc Nemanič , Marko Žumer , Ardita Kurtishaj Hamzaj , Alexander Kirnbauer , Tomasz Wojcik , Szilard Kolozsvári , Paul Heinz Mayrhofer

Hydrogen-permeation remains a critical challenge for hydrogen-based energy systems, necessitating effective hydrogen permeation barrier (HPB) coatings. This study investigates nitride-based monolithic and multilayer (ML) coatings deposited by magnetron sputtering, including TiN, (Ti,Al)N, MoN/TaN, and Si-B-C-N-O, as well as TiN/AlN and Si-B-C-N-O/TiN MLs. Microstructural characterization revealed pronounced differences, ranging from columnar morphologies to glass-like, essentially columnar-free architectures. Hydrogen permeation resistance was evaluated on EUROFER97 substrates at 400 °C using a gaseous hydrogen permeation method and quantifying the permeation reduction factor (PRF).

Monolithic crystalline coatings showed limited performance, with TiN reaching PRF ∼190, while (Ti,Al)N failed due to bias-induced defects. Contrary, TiN/AlN multilayers composed of alternating 2-nm-thin TiN and 1-nm-thin AlN layers achieved PRF >20000 by suppressing columnar diffusion paths. Amorphous Si-B-C-N-O exhibited excellent barrier performance (PRF >1000), which further improved in Si-B-C-N-O/TiN MLs (PRF ∼5300). These results demonstrate that interface engineering and microstructural control provide decisive design strategies for advanced HPBs.

氢渗透仍然是氢基能源系统面临的关键挑战，因此需要有效的氢渗透屏障（HPB）涂层。本研究研究了磁控溅射沉积氮基单层和多层（ML）涂层，包括TiN，（Ti,Al）N, MoN/TaN, Si-B-C-N-O，以及TiN/AlN和Si-B-C-N-O/TiN MLs。显微结构表征显示出明显的差异，从柱状形态到玻璃状，基本上是无柱状结构。采用气体氢渗透法和定量渗透还原因子（PRF）评估EUROFER97衬底在400°C下的抗氢渗透性能。单晶涂层表现出有限的性能，TiN达到PRF ~ 190，而（Ti,Al）N由于偏压引起的缺陷而失效。相反，由2纳米薄TiN层和1纳米薄AlN层交替组成的TiN/AlN多层膜通过抑制柱状扩散路径实现了PRF >；20000。非晶Si-B-C-N-O表现出优异的势垒性能（PRF >1000），在Si-B-C-N-O/TiN MLs中进一步提高（PRF ~ 5300）。这些结果表明，界面工程和微观结构控制为高级HPBs的设计提供了决定性的策略。

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引用次数: 0

Amino acid segmented glycopolymer/g-C3N4 for enhanced photocatalytic hydrogen evolution under visible light 氨基酸节段糖共聚物/g-C3N4在可见光下增强光催化析氢

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153632

Dattatray Namdev Sutar , Annadanam V. Sesha Sainath , Ujjwal Pal

The amino acid-segmented glycopolymer hybrid catalysts offer a versatile platform due to their tunable functionality and structural adaptability. This study presents the first demonstration of block copolymers incorporated onto g-C₃N₄ significantly enhance photocatalytic hydrogen generation. The diblock copolymer with g-C₃N₄, forming PNAT-b-PMMD@g-C₃N₄, where redox-active amino acid segments act as efficient hole mediators. This facilitates rapid transfer of photogenerated holes from g-C₃N₄ to the sacrificial agent triethanolamine, suppresses recombination and boosts overall hydrogen evolution efficiency. The PMMD block improves aqueous dispersion and strengthens interfacial contact. Notably, PNAT-b-PMMD@g-C₃N₄ loaded with 1.0 wt% Pt cocatalyst exhibited the highest hydrogen evolution rate of 490 μmol g⁻¹ h⁻¹, outperforming PNAP-b-PMMD@g-C₃N₄ (386 μmol g⁻¹ h⁻¹) and pristine g-C₃N₄ (54 μmol g⁻¹ h⁻¹). Photoluminescence analysis reveals suppressed electron-hole recombination in the composite, consistent with its higher HER activity. The synergistic π-π stacking and hydrogen bonding between the polymer and g-C₃N₄ further enhance catalytic performance.

氨基酸段糖共聚物杂化催化剂由于其可调节的功能和结构适应性提供了一个通用的平台。本研究首次展示了嵌段共聚物结合到g-C3N4上，显著增强了光催化制氢。二嵌段共聚物与g-C3N4，形成PNAT-b-PMMD@g-C3N4，其中氧化还原活性氨基酸段作为有效的空穴介质。这有利于g-C3N4的光生空穴快速转移到牺牲剂三乙醇胺上，抑制重组，提高整体析氢效率。PMMD块体改善了水相分散，加强了界面接触。值得注意的是，负载1.0 wt% Pt助催化剂的PNAT-b-PMMD@g-C3N4的析氢速率最高，为490 μmol g−1 h−1，优于PNAP-b-PMMD@g-C3N4 （386 μmol g−1 h−1）和原始g- c3n4 （54 μmol g−1 h−1）。光致发光分析显示复合材料中的电子-空穴复合受到抑制，这与其较高的HER活性相一致。聚合物与g-C3N4之间的协同π-π堆积和氢键进一步提高了催化性能。

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引用次数: 0

Detection and control of H2–CH4 flames via ionization, thermal conductivity, and flow measurements 检测和控制H2-CH4火焰通过电离，导热性和流量测量

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153613

María Agustina Ravotti , Arianna Caillotto , Paolo Canu

The integration of hydrogen into natural gas combustion systems requires reliable and cost-effective diagnostic tools to ensure safe and efficient operation. This study investigates flame ionization detectors (FID) and thermal conductivity detectors (TCD) for monitoring and controlling H₂/CH₄ combustion. Results show that the optimal FID electrode position shifts toward the flame core with increasing hydrogen content and depends on burner design. FID provides robust detection of hydrogen-rich flames, with measurable signals up to 95% H₂. Flame stoichiometry correlates with the ionization current scaled by burning power at a fixed H₂/CH₄ ratio. These correlations must be empirically determined for specific burner–electrode setups. TCD quantifies the H₂/CH₄ ratio accurately from 0% to 100%. A combustion control loop integrating FID, TCD, and flow transmitters and controllers is proposed, enabling reliable and low-cost adaptation of combustion systems to hydrogen-enriched fuels.

将氢气集成到天然气燃烧系统中需要可靠且具有成本效益的诊断工具，以确保安全高效的运行。本研究研究了火焰电离检测器（FID）和导热检测器（TCD）用于监测和控制H2/CH4燃烧。结果表明，随着氢含量的增加，FID电极的最佳位置向火焰核心移动，这与燃烧器的设计有关。FID提供了强大的检测富氢火焰，可测量的信号高达95% H2。火焰化学计量学与在固定H2/CH4比下燃烧功率标度的电离电流有关。这些相关性必须根据经验确定特定燃烧器电极设置。TCD可以精确地量化H2/CH4比值，从0%到100%。提出了一种集成FID、TCD、流量变送器和控制器的燃烧控制回路，使燃烧系统能够可靠、低成本地适应富氢燃料。

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引用次数: 0

Digital shadow–driven optimization of membrane reactors for high-efficiency blue hydrogen production 高效蓝光制氢膜反应器的数字阴影驱动优化

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153583

Tara Torabi , Maryam Barmaki , Kamran Ghasemzadeh , Rashid Jamshidi , Federico Galvanin

The growing demand for low-carbon energy has intensified interest in hydrogen, especially via methanol steam reforming (MSR) for on-site production. However, optimizing MSR reactors—particularly those using membrane and fluidized-bed technologies—is complex due to nonlinear interactions among key parameters like temperature, pressure, gas hourly space velocity (GHSV), and feed ratio. Traditional mechanistic models, while informative, are often too computationally intensive for real-time applications. To address this, the study proposes a digital shadow framework that integrates computational fluid dynamics (CFD) with machine learning (ML) to enable fast, scalable optimization of MSR systems. CFD simulations were used to model transport and reaction phenomena in four reactor types: PBR, FBR, and their membrane-equipped versions (PBMR and FBMR). The CFD simulation results were validated against experimental data from the literature, and their outputs under varied conditions provided datasets for training various ML regressors (MLP, RFR, SVR, GBR, XGB, and KNN). The goal of this study was to evaluate and compare different reactor configurations, to identify the optimal configuration for efficient hydrogen production via MSR. The ML models served as surrogates for rapid performance prediction. Among them, KNN outperformed others, achieving R² ∼ 1 and MSE ∼0.002 for FBMR, and was selected for optimization using Bayesian methods. Under optimized conditions, FBMR yielded the best performance with ∼98.4 % methanol conversion and ∼96.2 % hydrogen yield due to superior mixing and hydrogen removal. PBMR followed with ∼91.7 % conversion and nearly 100 % hydrogen selectivity. FBR (∼88 %) outperformed PBR (∼79 %), highlighting fluidization's benefits. Sensitivity analysis revealed that feed ratio and pressure most influenced FBMR performance, while GHSV and stoichiometry were more critical in PBR and FBR. Overall, the study confirms the advantages of silica-MRs, particularly FBMR, for high-efficiency hydrogen production. The digital shadow provides a robust, accurate tool for optimizing reactor design and operations in clean hydrogen technologies.

对低碳能源日益增长的需求增强了人们对氢的兴趣，特别是通过甲醇蒸汽重整（MSR）进行现场生产。然而，由于温度、压力、气体每小时空间速度（GHSV）和进料比等关键参数之间的非线性相互作用，优化MSR反应器（特别是那些使用膜和流化床技术的反应器）是复杂的。传统的机械模型虽然信息量大，但对于实时应用来说，计算量往往太大。为了解决这个问题，该研究提出了一个数字阴影框架，该框架将计算流体动力学（CFD）与机器学习（ML）相结合，以实现MSR系统的快速、可扩展优化。CFD模拟了四种反应器类型的输运和反应现象：PBR、FBR以及它们的膜配置版本（PBMR和FBMR）。CFD模拟结果与文献中的实验数据进行了验证，其在不同条件下的输出为训练各种ML回归量（MLP、RFR、SVR、GBR、XGB和KNN）提供了数据集。本研究的目的是评估和比较不同的反应器配置，以确定通过MSR高效制氢的最佳配置。机器学习模型作为快速性能预测的替代品。其中，KNN的FBMR达到R2 ~ 1和MSE ~ 0.002，优于其他方法，并被选择使用贝叶斯方法进行优化。在优化条件下，FBMR的最佳性能为- 98.4%的甲醇转化率和- 96.2%的氢气产率，这是由于混合和脱氢效果好。PBMR的转化率为91.7%，氢选择性接近100%。FBR（~ 88%）优于PBR(~ 79%)，突出了流化的优点。敏感性分析显示，进料比和压力对FBMR性能的影响最大，而GHSV和化学计量学对PBR和FBR的影响更为关键。总的来说，该研究证实了二氧化硅- mrs，特别是FBMR在高效制氢方面的优势。数字阴影为优化清洁氢技术中的反应堆设计和运行提供了一个强大、准确的工具。

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引用次数: 0

Combustion and emissions of ammonia–hydrogen dual-fuel engine under oxygen-enriched conditions 富氧条件下氨氢双燃料发动机的燃烧与排放

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153681

Wenyue Guo , Gengfei Liu , Tiantian Hu , Minshuo Shi , Wanhua Su , Binyang Wu

Against the backdrop of the global energy crisis and climate change, utilizing ammonia as engine fuels has emerged as a viable pathway to zero-carbon power generation. However, ammonia combustion is inherently characterized by slow flame propagation speed and high ignition temperature. Consequently, hydrogen has emerged as an effective and efficient additive to promote ammonia combustion. This study employs a combined experimental and simulation method to examine the effects of intake oxygen concentration and hydrogen mass ratio on combustion reaction mechanisms, engine performance, and emission characteristics. The results reveal that Intake oxygen enrichment markedly accelerates the combustion process, primarily by enhancing the initial oxidation of ammonia and promoting the generation of OH radicals. Furthermore, an increased hydrogen mass ratio substantially facilitates chain propagation reactions and intensifies the heat release process. In terms of combustion performance, Intake oxygen enrichment and higher hydrogen mass ratio exhibit synergistic effects, collectively advancing the combustion phase, shortening the combustion duration, and enhancing the degree of constant-volume combustion. At 24 % oxygen concentration and 10 % hydrogen mass ratio, the engine achieves a maximum brake thermal efficiency of 34.28 %, representing a 1.81 % improvement compared to the baseline case (23 % O₂, 5 % H₂). Emission analyses indicate that increasing both intake oxygen concentration and hydrogen ratio effectively suppresses N₂O and unburned ammonia emissions, though it simultaneously promotes NO formation. By rationally optimizing the intake oxygen concentration and hydrogen mass ratio, a favorable balance between efficiency and NOx emissions can be achieved. The findings of this study provide valuable theoretical insights and practical guidance for the parameter optimization and clean, efficient operation of ammonia-hydrogen-fueled engines.

在全球能源危机和气候变化的背景下，利用氨作为发动机燃料已成为实现零碳发电的可行途径。然而，氨燃烧具有火焰传播速度慢、着火温度高的固有特点。因此，氢已成为一种有效和高效的添加剂，以促进氨燃烧。本研究采用实验与模拟相结合的方法，考察了进气氧浓度和氢气质量比对燃烧反应机理、发动机性能和排放特性的影响。结果表明，摄入氧富集显著加速了燃烧过程，主要是通过增强氨的初始氧化和促进OH自由基的生成。此外，氢质量比的增加大大促进了链传播反应，并加剧了热释放过程。在燃烧性能方面，进气富氧与高氢质量比呈现协同效应，共同推进燃烧阶段，缩短燃烧持续时间，增强等容燃烧程度。在氧气浓度为24%，氢气质量比为10%的情况下，发动机的最大制动热效率为34.28%，与基准情况（23% O2, 5% H2）相比，提高了1.81%。排放分析表明，增加进气氧浓度和氢比可以有效抑制N2O和未燃烧氨的排放，但同时促进NO的形成。通过合理优化进气氧浓度和氢质量比，可以实现效率与NOx排放的良好平衡。本研究结果为氨氢燃料发动机的参数优化和清洁高效运行提供了有价值的理论见解和实践指导。

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引用次数: 0