International Journal of Hydrogen Energy最新文献_第7页

Effects of reservoir interlayers on hydrogen migration and distribution in underground hydrogen storage 储层间层对地下储氢中氢运移分布的影响

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153704

Jinjiang Liu , David Dempsey , Andy Nicol , Matt Parker , John Passmore

With the rapid expansion of renewable energy deployment, underground hydrogen storage (UHS) has emerged as a promising large-scale storage option to smooth seasonal fluctuations in electricity supply. However, current geological assessments for UHS primarily focus on reservoir properties such as porosity and permeability, while overlooking the influence of interlayers. To address this research gap, this study systematically investigates how interlayer characteristics, including permeability, thickness, and geometry, affect hydrogen recovery efficiency and the extent of unrecoverable hydrogen. Numerical simulations were conducted using OpenGoSim (OGS) software, beginning with a box model and extending to a realistic geological model based on the Ahuroa gas storage site.

Simulation results reveal that, under fully perforated conditions, lower interlayer permeability impedes upward hydrogen migration, thereby reducing the impact of gravity override and enhancing hydrogen recovery efficiency. With decreasing interlayer permeability, hydrogen transport into the interlayer shifts from advection-dominated transport to diffusion-dominated transport, resulting in greater hydrogen volume than predicted by a model that neglects molecular diffusion. The study further demonstrates that optimizing well configuration should consider interlayer properties to maximize recovery efficiency. Consistency between the box model and the realistic geological model supports the generality of the findings.

By integrating interlayer characteristics into site evaluation, this work enhances the accuracy of hydrogen recovery efficiency evaluation and advances UHS assessment.

随着可再生能源部署的迅速扩大，地下储氢（UHS）已成为一种有前途的大规模储氢选择，以平滑电力供应的季节性波动。然而，目前对UHS的地质评价主要集中在储层性质上，如孔隙度和渗透率，而忽略了夹层的影响。为了解决这一研究空白，本研究系统地研究了层间特征（包括渗透率、厚度和几何形状）如何影响氢的采收率和不可采氢的程度。利用OpenGoSim （OGS）软件进行了数值模拟，从箱体模型开始，扩展到基于Ahuroa储气库现场的实际地质模型。模拟结果表明，在全射孔条件下，较低的层间渗透率阻碍了氢的向上运移，从而降低了重力覆盖的影响，提高了氢的采收率。随着层间渗透性的降低，氢向层间的输运从平流为主转变为扩散为主，导致氢体积比忽略分子扩散的模型预测的要大。研究进一步表明，优化井构型应考虑层间性质，以最大限度地提高采收率。箱形模型与实际地质模型的一致性支持了研究结果的普遍性。通过将层间特征融入现场评价，提高了氢回收效率评价的准确性，推进了UHS评价。

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引用次数: 0

BG-crossformer model for intelligent temperature prediction to enhance safety in hydrogen refueling of fuel cell vehicles 提高燃料电池汽车加氢安全性的智能温度预测bg -变形模型

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153672

Donghai Hu , Dong Gao , Zhenfu Hu , Biaoyi Liu , Yan Sun , Hua Ding , Jing Wang , Hongwei Liu , Chunhui He

During the hydrogen refueling process in fuel cell vehicles, rapid compression of hydrogen can cause a significant temperature rise in hydrogen storage tanks. If accurate prediction and effective control of temperature rise cannot be achieved, hydrogen refueling efficiency is reduced and hydrogen refueling safety is seriously threatened. To address this issue, this paper proposes a Cross-Attention Enhanced Bidirectional Gated Recurrent Unit (BiGRU)-Transformer (BG-Crossformer) model to achieve real-time temperature prediction during the hydrogen refueling process in fuel cell vehicles. Subsequently, the proposed BG-Crossformer model is validated using simulation data and real vehicle data, and compared with the BiGRU and Transformer deep learning models under constant and variable mass flow hydrogen refueling strategies and multi-measurement points in hydrogen storage tanks. The results demonstrate that the BG-Crossformer model consistently outperforms the other two models, achieving reductions in the mean absolute error and root mean square error by more than 60 %, while increasing the coefficient of determination (R²) by up to 0.059. Furthermore, the R² for each measurement point exceeds 0.985. The findings conclusively validate the BG-Crossformer model's superior capability for accurately temperature prediction during the hydrogen refueling process in fuel cell vehicles.

在燃料电池汽车加氢过程中，氢气的快速压缩会导致储氢罐内温度的显著升高。如果不能准确预测和有效控制温升，则会降低加氢效率，严重威胁加氢安全。针对这一问题，本文提出了一种交叉关注增强双向门控循环单元(BiGRU)-变压器（BG-Crossformer）模型，实现燃料电池汽车加氢过程的实时温度预测。随后，利用仿真数据和实际车辆数据对所提出的BG-Crossformer模型进行了验证，并与BiGRU和Transformer深度学习模型在恒定和变质量流量加氢策略下以及储氢罐多测量点下进行了比较。结果表明，BG-Crossformer模型始终优于其他两种模型，平均绝对误差和均方根误差降低了60%以上，同时决定系数（R2）提高了0.059。各测点的R2均超过0.985。研究结果最终验证了BG-Crossformer模型在燃料电池汽车加氢过程中精确预测温度的优越能力。

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引用次数: 0

Low-temperature ortho-para hydrogen conversion on rare earth (4f) hydroxides with high effective magnetic moments 具有高效磁矩的稀土（4f）氢氧化物的低温邻对氢转化

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153735

Xin Yu , Jiawei Wang , Jin Shen , Yulin Cui , Jianjian Xia , Hong Xu , Shaowei Zhu , Cunman Zhang , Mingzhe Xue

Enhancing para-hydrogen (p-H₂) content through ortho-para hydrogen conversion (OPHC) constitutes a key approach to extend liquid hydrogen (LH₂) storage duration, with high-efficiency catalysts serving as the pivotal component in this process. The unique electronic structure of 4f orbitals endows rare earth elements with exceptional magnetic properties, making them intrinsically suitable as paramagnetic active centers for OPHC. Herein, to evaluate the potential of 4f metals as active centers for OPHC catalysts, a series of rare earth (4f) hydroxides (Y–O samples) were synthesized using a simple precipitation method and applied for OPHC at 77 K. The crystal structures, micromorphology, elemental oxidation states, mechanical strengths, and magnetic properties of these catalysts were characterized by XRD, SEM, XPS, BET, EPR, and PPMS, etc. Although the rare earth atoms are subject to the crystal field effect, resulting in an effective magnetic moment (μ_eff) smaller than that of the free-ion intrinsic state, they generally exceed those μ_eff of 3d metals (3d⁵ configurations). Low-temperature OPHC tests revealed that the reaction rate constant (k) of the catalysts at different volume space velocities (VSV) is proportional to μ_eff². The Dy–O sample exhibited the highest μ_eff (6.90 μ_B), with a p-H₂ content of 48.8 % in the converted H₂ at a VSV of 30000 h⁻¹, and the normalized rate constant is more than 7 times greater than that of the commercial catalyst, providing a new perspective on the selection of active centers for OPHC catalysts.

通过邻对氢转化（OPHC）提高对氢（p-H2）含量是延长液氢（LH2）储存时间的关键途径，而高效催化剂是这一过程的关键组成部分。4f轨道独特的电子结构赋予稀土元素独特的磁性能，使其本质上适合作为顺磁活性中心的OPHC。为了评估4f金属作为OPHC催化剂活性中心的潜力，采用简单沉淀法合成了一系列稀土（4f）氢氧化物（Y-O样品），并在77 K下应用于OPHC。采用XRD、SEM、XPS、BET、EPR、PPMS等手段对催化剂的晶体结构、微观形貌、元素氧化态、机械强度、磁性能等进行了表征。稀土原子虽然受晶体场效应的影响，其有效磁矩（μeff）小于自由离子本征态的有效磁矩（μeff），但普遍超过3d金属（3d5构型）的有效磁矩。低温OPHC实验表明，不同体积空速（VSV）下催化剂的反应速率常数(k)与μeff2成正比。在30000 h−1 VSV下，Dy-O样品表现出最高的μeff (6.90 μB)，转化H2中p-H2的含量为48.8%，归一化速率常数是工业催化剂的7倍以上，为OPHC催化剂活性中心的选择提供了新的视角。

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引用次数: 0

Porous transport layers in proton exchange membrane water electrolyzers: Recent progress, trends and future perspectives 质子交换膜水电解槽的多孔传输层：最新进展、趋势和未来展望

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153595

Kayhan Dağıdır , Alperen Çankaya , Selahattin Çelik , Hasan Özcan

Proton exchange membrane water electrolyzers (PEMWEs) are described as a sustainable and environmentally friendly solution for the production of hydrogen, a key clean energy carrier. A key component of PEMWEs, the porous transport layer (PTL) plays a central role enabling water supply, gas removal, current collection, and thermal management within the cell. This review study systematically examines the experimental and numerical studies conducted in recent years on the structural, chemical, and functional properties of PTLs. Specifically, the effects of parameters such as porosity, thickness, pore size, wettability, coating techniques, and microstructure optimization on mass and heat transfer losses, bubble dynamics, contact resistance, and strength are evaluated. The study also discusses operando and imaging-based characterization methods, compression effects, and new modeling approaches for understanding multiphase flow behavior. The findings demonstrate that the gradual distribution of porosity, control of surface roughness, application of protective coatings, and integration of thin microporous layers in PTL designs can increase efficiency at high current densities. Ultimately, the aim is to contribute to researchers in determining a future roadmap for PTL in PEMWEs.

质子交换膜水电解槽（PEMWEs）被认为是一种可持续和环保的解决方案，用于生产氢，氢是一种关键的清洁能源载体。多孔传输层（PTL）是PEMWEs的关键组成部分，在电池内的供水、气体去除、电流收集和热管理中起着核心作用。本综述系统地回顾了近年来对ptl的结构、化学和功能特性进行的实验和数值研究。具体而言，评估了孔隙率、厚度、孔径、润湿性、涂层技术和微观结构优化等参数对质量和传热损失、气泡动力学、接触阻力和强度的影响。该研究还讨论了基于操作和成像的表征方法、压缩效应以及用于理解多相流行为的新建模方法。研究结果表明，孔隙率的逐渐分布、表面粗糙度的控制、保护涂层的应用以及薄微孔层的集成在PTL设计中可以提高高电流密度下的效率。最终，目的是帮助研究人员确定PEMWEs中PTL的未来路线图。

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引用次数: 0

Thermodynamic analysis of carbon deposition during co-heating of hydrogen-rich recycling gas for modified blast furnace operation 改造高炉富氢回收气共加热过程中积碳的热力学分析

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153558

Yan Zhang , Haiyan Zheng , Weiling Zhang , Zhen Wang , Jingjian Tian , Fengman Shen

The blast furnace smelting using hydrogen-rich recycling gas represents a promising pathway for low-carbon ironmaking. However, carbon deposition during the co-heating of decarbonized blast furnace gas (DBFG) and coke oven gas (COG) poses a critical challenge to the stable operation. In this work, a thermodynamic equilibrium model combining the equilibrium constant method and Gibbs free energy minimization was established to systematically analyze carbon deposition behavior in hydrogen-rich recycling gas. The results from the model show excellent agreement with FactSage, confirming the accuracy and reliability of the model. Different treatments of inert N₂ lead to differences in equilibrium mole numbers in hydrogen-rich recycling gas systems. Thermodynamically, the dominant reactions evolve from CO and H₂ consumption at low temperatures to CH₄-involved decomposition and reforming at higher temperatures at 931.71 K. Further analysis indicates that higher temperature, lower pressure, H₂O addition, and reduced CO₂ removal ratios effectively suppress carbon deposition. CO₂ addition exhibits opposite effects: promoting carbon deposition below 840 K while inhibiting it at higher temperatures. These findings provide a solid thermodynamic basis for the preparation of hydrogen-rich recycling gas in modified blast furnaces operation.

利用富氢回收气进行高炉冶炼是一条很有前途的低碳炼铁途径。然而，脱碳高炉煤气（DBFG）与焦炉煤气（COG）共加热过程中的积碳问题是影响高炉稳定运行的关键问题。本文建立了平衡常数法和Gibbs自由能最小化法相结合的热力学平衡模型，系统地分析了富氢循环气中的积碳行为。模型的计算结果与FactSage非常吻合，验证了模型的准确性和可靠性。不同的惰性氮气处理导致富氢循环气体系统的平衡摩尔数不同。从热力学上看，主要反应由低温下的CO和H2消耗转变为高温下的ch4分解和重整。进一步分析表明，较高的温度、较低的压力、H2O的加入和较低的CO2去除率有效地抑制了碳沉积。二氧化碳的加入表现出相反的效果：在840 K以下促进碳沉积，而在更高温度下抑制碳沉积。这些研究结果为在改造高炉运行中制备富氢循环气提供了坚实的热力学基础。

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引用次数: 0

Boosting solid oxide fuel cell performance through graphene coating on nickel foam anode current collectors 泡沫镍阳极集流器上石墨烯涂层提高固体氧化物燃料电池性能

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153760

Yusuf Can Turanoglu , Gulsah Germen Tutas , Cigdem Timurkutluk , Guldone Toplu , Recep Zan , Bora Timurkutluk

Graphene-coated nickel (Ni) foams are systematically developed and evaluated as anode current collectors to enhance the electrochemical performance of planar electrolyte-supported solid oxide fuel cells (SOFCs). Graphene layers with different thicknesses, single-layer graphene (SLG), few-layer graphene (FLG), and multi-layer graphene (MLG), are synthesized on commercial Ni foams via chemical vapor deposition (CVD) by tuning methane flow rate and growth duration. Raman spectroscopy confirms the strong dependence of graphene structure on growth parameters, enabling the controlled formation of SLG, FLG, and MLG coatings. All cells with graphene-coated Ni foams yield performance improvements relative to the reference cell with an uncoated Ni foam, primarily due to reduced ohmic losses, enhanced interfacial electronic contact and electron transport. The highest peak power density, 858 mW/cm² at 800 °C, is achieved with the SLG-coated Ni foam, corresponding to a ∼37 % improvement compared to the uncoated Ni foam. The performance trend (SLG > FLG > MLG) is attributed to the superior interfacial conductivity, minimal diffusion resistance, and reduced charge-transfer barriers associated with atomically thin graphene. These results demonstrate that graphene coatings, especially in single-layer form, represent a promising pathway for improving current collection efficiency and overall SOFC performance without altering cell architecture or electrode composition.

系统地研究了石墨烯包覆镍泡沫作为阳极集流剂，以提高平面电解质支撑固体氧化物燃料电池（SOFCs）的电化学性能。利用化学气相沉积（CVD）技术，通过调节甲烷流速和生长时间，在工业泡沫镍上合成了单层石墨烯（SLG）、少层石墨烯（FLG）和多层石墨烯（MLG）。拉曼光谱证实了石墨烯结构对生长参数的强烈依赖性，从而可以控制SLG、FLG和MLG涂层的形成。与未涂覆镍泡沫的基准电池相比，所有涂覆石墨烯泡沫的电池性能都有所提高，主要是由于欧姆损失减少，界面电子接触和电子传递增强。slg涂层的Ni泡沫在800°C时达到了858 mW/cm2的最高峰值功率密度，与未涂层的Ni泡沫相比，提高了~ 37%。这种性能趋势（SLG > FLG >； MLG）归因于优异的界面导电性，最小的扩散阻力，以及与原子薄石墨烯相关的电荷转移障碍的减少。这些结果表明，石墨烯涂层，特别是单层形式的石墨烯涂层，在不改变电池结构或电极组成的情况下，代表了提高电流收集效率和整体SOFC性能的有希望的途径。

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引用次数: 0

Experimental and DFT study on medium entropy LaCo1/3Fe1/3Cu1/3O3 perovskite with surface-tailored for hydrogen production from methanol steam reforming 甲醇蒸汽重整制氢用中熵LaCo1/3Fe1/3Cu1/3O3钙钛矿的实验与DFT研究

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153614

Tianyun Zhao , Qiuwan Shen , Jicang Si , Jinliang Yuan , Shian Li

Configurational entropy engineering was employed to design perovskite catalysts for efficient hydrogen production via methanol steam reforming (MSR). The optimized medium-entropy perovskite, LaCo_1/3Fe_1/3Cu_1/3O₃, achieves an exceptionally high oxygen vacancy concentration (42.11 %), which dramatically enhances its catalytic performance. It demonstrates stable operation for over 40 h at 600 °C with high methanol conversion and hydrogen selectivity. Combined experimental and DFT studies reveal that the superior activity and low CO selectivity originate from a unique surface mechanism on the (110) facet: a high energy barrier for ∗CO desorption suppresses CO release, while a low barrier steers the reaction toward the water-gas shift pathway, favoring H₂ and CO₂ production. This work underscores the promise of entropy-engineered perovskites for durable and selective hydrogen generation.

采用构型熵工程设计了甲醇蒸汽重整高效制氢钙钛矿催化剂。优化后的中熵钙钛矿LaCo1/3Fe1/3Cu1/3O3具有极高的氧空位浓度（42.11%），显著提高了其催化性能。在600℃下稳定运行40 h以上，甲醇转化率和氢气选择性高。结合实验和DFT研究表明，优异的活性和低CO选择性源于（110）方面的独特表面机制：* CO解吸的高能量势垒抑制了CO的释放，而低势垒引导反应向水气转换途径，有利于H2和CO2的产生。这项工作强调了熵工程钙钛矿在持久和选择性制氢方面的前景。

引用次数: 0

Experimental investigation of anode flow channel obstacles on PEMEC performance and two-phase flow distribution characteristics 阳极流道障碍对PEMEC性能及两相流分布特性影响的实验研究

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153601

Weicheng Sun, Zongqi Liu, Yuan Wang, Mingshu Bi, Jingjie Ren

Incorporating obstacles into the anode flow channel is an effective strategy for optimizing gas-liquid mass transfer in proton exchange membrane electrolysis cells. This study experimentally investigates the impact of four obstacle layouts on cell performance and anode two-phase flow. The results demonstrate that obstacle distribution critically influences mass transfer. At a flow rate of 24 mL/min, the uniform three-column layout achieves optimal performance, reducing the operating voltage by 5.54 % at 2 A/cm² compared to the smooth channel baseline. Two-phase flow analysis confirms that this design enhances bubble distribution uniformity and reduces annular flow dimensions. However, the electrolysis performance does not improve monotonically with increasing flow rate, and the obstacles increase flow resistance. Therefore, the optimal obstacle design requires a trade-off between mass transfer enhancement and pressure loss, depending on the specific operating conditions. This work provides experimental evidence and integrated guidance for the design of high-efficiency PEMEC flow fields.

在阳极流道中加入障碍物是优化质子交换膜电解槽气液传质的有效策略。实验研究了四种障碍物布局对电池性能和阳极两相流的影响。结果表明，障碍物分布对传质有重要影响。在24 mL/min的流速下，均匀的三柱布局达到了最佳性能，与平滑通道基线相比，在2 a /cm2时降低了5.54%的工作电压。两相流分析证实，该设计提高了气泡分布均匀性，减小了环空流动尺寸。然而，电解性能并不是随着流量的增加而单调提高，而且障碍物增加了流动阻力。因此，最优障碍设计需要在质量传递增强和压力损失之间进行权衡，这取决于具体的操作条件。该工作为高效PEMEC流场的设计提供了实验依据和综合指导。

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引用次数: 0

Modelling and parametric study of an integrated protonic ceramic electrolyzer cell (PCEC) for methane synthesis 甲烷合成集成质子陶瓷电解槽（PCEC）的建模与参数化研究

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2026-01-29 DOI: 10.1016/j.ijhydene.2026.153671

Tao Meng , Hefu Zhang , Daan Cui , Qiang Meng , Zhe Wang , Yulong Ji , Mojie Cheng , Suxia Ma

This study proposes an integrated process that couples a protonic ceramic electrolyzer cell (PCEC) with the methanation reaction, enabling a one-step conversion in which water, after electrolysis, directly participates in methane synthesis. A two-dimensional coupled Thermo–Mass–Chemical–Electrochemical numerical model is developed, incorporating charge transport, mass transport, chemical kinetics, fluid–solid coupling, and heat transfer. The model systematically evaluates the effects of key operating parameters: cell voltage, operating temperature, CO inlet temperature, and CO flow rate — on hydrogen yield, methane yield, and selectivity. The results indicate that under conditions of 873 K, moderately cooled CO, and 30–40 SCCM nitrogen sweep gas, both high current density and methane selectivity can be achieved; whereas excessive operating temperature or excessive nitrogen flow significantly suppresses methane formation due to the enhancement of the reverse water–gas shift (RWGS) reaction. This work provides new insights and approaches for renewable energy utilization, carbon oxide valorization, and green methane synthesis.

本研究提出了一种将质子陶瓷电解槽（PCEC）与甲烷化反应耦合的集成工艺，实现了一步转化，其中电解后的水直接参与甲烷合成。建立了一个包含电荷输运、质量输运、化学动力学、流固耦合和传热的二维耦合热-质-化学-电化学数值模型。该模型系统地评估了关键操作参数的影响：电池电压，工作温度，CO入口温度和CO流速-对氢气收率，甲烷收率和选择性。结果表明：在873 K、CO适度冷却和30-40 SCCM氮气扫气条件下，可以实现高电流密度和甲烷选择性；而过高的工作温度或过高的氮气流量会增强逆水气转换（RWGS）反应，从而显著抑制甲烷生成。这项工作为可再生能源利用、碳氧化物增值和绿色甲烷合成提供了新的见解和方法。

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引用次数: 0

Magnesium-based hydrogen storage materials: Design and performance optimization of single-component and multi-component systems review 镁基储氢材料：单组分和多组分系统的设计与性能优化综述

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.2026.153673

Haotian Yu , Zeming Yuan , Qiang Han , Jiaxin Li , Tao Li

Magnesium-based hydrogen storage materials (MgH₂) are promising for solid-state hydrogen storage (7.6 wt% theoretical capacity, abundant resources, high safety) but suffer from high dehydrogenation temperatures (>300 °C) and slow kinetics. Catalytic modification strategies for MgH₂ are systematically summarized and compared in this review, encompassing both single-component catalysts (e.g., transition metals, carbon-based materials, metal oxides) and multi-component synergistic systems (e.g., metal-carbon hybrids, high-entropy alloys). The mechanisms by which these strategies address key bottlenecks are elucidated: transition metals like Ni reduce the dissociation energy of Mg–H bonds through 3d-sp orbital hybridization. N-doped carbon nanotubes enhance cycle stability via electronic regulation and nanoconfinement. Metal oxides optimize hydrogen diffusion paths through defect engineering. In multi-component systems, synergistic effects (e.g., dual-channel electron/hydrogen transport in Ni@C core-shell structures, interface stabilization via configurational entropy in high-entropy alloys) lead to breakthrough performance. Optimized systems can lower the initial dehydrogenation temperature to below 150 °C while maintaining a hydrogen storage capacity of over 6.5 wt%. Furthermore, this review bridges experimental advances with theoretical insights from first-principles calculations and machine learning screening. It also addresses persistent challenges and outlines future research directions for practical application. This work provides crucial theoretical and experimental guidance for developing high-efficiency Mg-based hydrogen storage materials. Specifically, it elucidates the priority of core challenges and provides quantitative design criteria for catalysts, laying a foundation for industrial application.

镁基储氢材料（MgH2）是一种很有前途的固态储氢材料（理论容量为7.6%，资源丰富，安全性高），但脱氢温度高（>300°C）且动力学慢。本文系统地总结和比较了MgH2的催化改性策略，包括单组分催化剂（如过渡金属、碳基材料、金属氧化物）和多组分协同系统（如金属-碳杂化、高熵合金）。阐明了这些策略解决关键瓶颈的机制：Ni等过渡金属通过3d-sp轨道杂化降低了Mg-H键的离解能。氮掺杂碳纳米管通过电子调控和纳米约束增强循环稳定性。金属氧化物通过缺陷工程优化氢扩散路径。在多组分体系中，协同效应（例如，Ni@C核壳结构中的双通道电子/氢传输，高熵合金中通过构型熵实现的界面稳定）导致突破性性能。优化后的系统可以将初始脱氢温度降低到150°C以下，同时保持超过6.5 wt%的储氢容量。此外，本综述将实验进展与第一性原理计算和机器学习筛选的理论见解联系起来。它还解决了持续存在的挑战，并概述了实际应用的未来研究方向。这项工作为开发高效的镁基储氢材料提供了重要的理论和实验指导。具体而言，阐明了核心挑战的优先级，并提供了催化剂的定量设计标准，为工业应用奠定了基础。

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引用次数: 0