International Journal of Hydrogen Energy最新文献

{"title":"Evaluation of chemical kinetic models for NH3/H2 fuel mixtures through laminar flame speed analysis","authors":"Dinh Hiep Vo ,&nbsp;WooSeok Jung ,&nbsp;HongJip Kim","doi":"10.1016/j.ijhydene.2025.150412","DOIUrl":"10.1016/j.ijhydene.2025.150412","url":null,"abstract":"<div><div>The urgent shift toward sustainable energy has positioned ammonia (NH₃) as a carbon-neutral fuel, yet its low laminar flame speed (LFS) restricts practical combustion applications. To address this limitation, this study enhances NH₃ combustion by blending it with hydrogen (H₂) and evaluates five chemical kinetic mechanisms—Otomo, Li, Zhang, Zhou, and Zhu—through a detailed LFS analysis. These mechanisms are rigorously tested against experimental data spanning equivalence ratios (<span><math><mi>ϕ</mi></math></span>: 0.6–1.8), hydrogen mole fractions (<span><math><msub><mrow><mi>x</mi></mrow><mrow><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></msub></math></span>: 0.0–1.0), unburned temperatures (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>u</mi></mrow></msub></math></span>: 298–473 K), and initial pressures (<span><math><msub><mrow><mi>p</mi></mrow><mrow><mi>u</mi></mrow></msub></math></span>: 0.5–2.0 atm). To evaluate their performance, a comprehensive approach was employed, using statistical metrics—root mean square error (RMSE), mean absolute error (MAE), mean absolute percentage error (MAPE), coefficient of determination (<span><math><msup><mrow><mi>R</mi></mrow><mrow><mn>2</mn></mrow></msup></math></span>), and Kling-Gupta efficiency (KGE)—to compute weighted normalized scores for assessing predictive accuracy. The Zhu mechanism consistently demonstrated the highest accuracy in capturing LFS trends across all conditions, closely followed by Zhou and Zhang, which showed reliable performance under most scenarios, while the Otomo mechanism exhibited significant discrepancies, particularly at elevated pressures and varying equivalence ratios. Sensitivity analysis further revealed that the chain-branching reaction <figure><img></figure> consistently governs LFS across all five kinetic mechanisms and under various initial conditions. In contrast, the modeling of nitrogen-containing intermediates (NH₂, NNH, etc.) exhibited significant inconsistencies, thereby underscoring existing gaps in nitrogen reaction sub-mechanisms. These findings position the Zhu model as the most reliable for NH₃/H₂ combustion systems, offering a robust guide for mechanism selection in practical applications like gas turbines and engines. However, challenges in nitrogen kinetics under high-pressure conditions necessitate further refinement. Future research should prioritize improving nitrogen reaction pathways and validating models with new experimental data to enhance combustion efficiency and minimize NO<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> emissions, advancing <figure><img></figure> as a sustainable fuel.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150412"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A highly-efficient Rh-based La2Ce2O7 catalyst for steam reforming of diesel: Effect of catalyst structure on performance","authors":"Yan Li ,&nbsp;Haohao Chang ,&nbsp;Jia Wang ,&nbsp;Kun Jiang ,&nbsp;Yun-Quan Liu ,&nbsp;Xinchang Pang","doi":"10.1016/j.ijhydene.2025.150591","DOIUrl":"10.1016/j.ijhydene.2025.150591","url":null,"abstract":"<div><div>The development of high-performance catalysts with good coking resistance and sulfur tolerance for diesel reforming has been a big challenge. Generally, the strong metal-support interaction (SMSI) plays a pivotal role in determining the catalytic performance. This study investigated comparatively a supported-type (Rh/La₂Ce₂O₇) and an embedded-type (La₂Ce_1.89Rh_0.11O₇) catalyst, and revealed that lattice-embedding strategy for active metals significantly enhances SMSI and improves catalytic activity. The activity tests demonstrated that the embedded-type catalyst La₂Ce_1.89Rh_0.11O₇ exhibited a better low-temperature activity, achieving a nearly-complete diesel conversion (∼100 %) at 650 °C, whereas the supported-type catalyst only reached ∼85 % conversion at 750 °C. Stability tests in 650–850 °C further confirmed the high stability of La₂Ce_1.89Rh_0.11O₇, with a H₂ production rate of 70.4 % at 850 °C. Characterization of the catalysts confirmed that the embedded type, in which Rh³⁺ was implemented with partially substituted Ce⁴⁺, triggered a strong SMSI effect, inducing electronic reconstruction within the support, i.e. promoting Ce⁴⁺ to Ce³⁺, thus creating a high concentration of oxygen vacancies. Additionally, the highly dispersed Rh nanoclusters (with average size 2.5 nm, dispersity 44.0 %) were formed. All these structural features had collectively resulted in a catalyst of exceptional anti-coking and sulfur-tolerance properties. In summary, this study provided a good example for the oriented regulation of SMSI through lattice-embedding, which offered a useful guidance for the development of high-performance catalysts for on-board hydrogen production from diesel.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150591"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of convergent-divergent flow field for large-scale proton exchange membrane fuel cells based on the numerical model, artificial neural network and genetic algorithm","authors":"Changzhi Yan ,&nbsp;Zhen Zeng ,&nbsp;Huaiyu Liu ,&nbsp;Wenzhe Zhang ,&nbsp;Chengshuo Guan ,&nbsp;Kai Sun ,&nbsp;Zhizhao Che ,&nbsp;Tianyou Wang","doi":"10.1016/j.ijhydene.2025.150570","DOIUrl":"10.1016/j.ijhydene.2025.150570","url":null,"abstract":"<div><div>A well-designed flow field is critical for the performance and durability of large-scale commercial proton exchange membrane fuel cell (PEMFC). In the conventional flow field design and optimization studies, only a few structures are utilized in small-scale PEMFC and the effects caused by the increase of active area are ignored which limit the application of novel flow fields. In this study, the novel converging-diverging (C-D) channel is proposed and optimized based on the multi-objective optimization (MOO) method including numerical model, artificial neural network (ANN) and nondominated sorting genetic algorithm (NSGA-Ⅱ). The results show that the optimized C-D channel can improve water management capacity and net output power density although accounting for the parasitic loss, by facilitating the acceleration of the droplet and forcing the transport of oxygen. The water removal time (<em>t</em>) is additionally introduced and analyzed, which is a key evaluation criterion but always ignored in previous MOO studies. In terms of all criteria, the C-D channel with optimized structure performs better than base case, indicating the success of flow field optimization. This study is expected to provide innovative guidance for design and optimization of future large-scale commercial PEMFC flow field based on numerical model and artificial intelligence.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"158 ","pages":"Article 150570"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancing hydrogen production: The synergy of pretreatment and boron catalysts","authors":"Fikret Muge Alptekin ,&nbsp;Gozde Duman Tac ,&nbsp;Jale Yanik ,&nbsp;Hayati Olgun ,&nbsp;Melih Soner Celiktas","doi":"10.1016/j.ijhydene.2025.150595","DOIUrl":"10.1016/j.ijhydene.2025.150595","url":null,"abstract":"<div><div>This study evaluates the production of hydrogen-rich synthesis gas from the energy crop Miscanthus x giganteus and municipal wastewater treatment sludge. The effects of biomass pretreatment, gasification conditions (temperature, catalyst content, and catalyst-to-biomass ratio), and hydrogen yield were investigated. Both catalytic and non-catalytic biomass steam gasification methods were explored. Catalytic biomass steam gasification employed a newly developed catalyst using boron-supported alkali-based materials and biomass feedstock, aiming to achieve a higher hydrogen gas composition in the product gas compared to non-catalytic steam gasification. The composition of syngas produced by biomass steam gasification was analyzed to determine the H₂ and CO components, as well as other gas byproducts. The optimization study, utilizing the Box-Behnken Design, identified parameters influencing H₂ generation and the catalytic impact on gasification efficiency. In catalytic gasification experiments using hydrochar derived from miscanthus as the model biomass, optimal conditions for H₂ concentration were found to be 900 °C, 10.0 % boron content, and a biomass-to-catalyst ratio of 0.65. The results demonstrated a hydrogen content of 62.88 % in the product gas, highlighting the significant role of the catalyst in tar removal.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150595"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanism exploration of the hydrodynamic trapping of hydrogen in geological formations via the pore-scale numerical studies","authors":"Zeguang Dong,&nbsp;Dong Wang,&nbsp;Shuo Yang,&nbsp;Mingsheng Yang,&nbsp;Yingge Li,&nbsp;Dongxing Du","doi":"10.1016/j.ijhydene.2025.150509","DOIUrl":"10.1016/j.ijhydene.2025.150509","url":null,"abstract":"<div><div>Storage of Hydrogen (H₂) in subsurface formations is essential for sustainable developments. To unveil the mechanisms behind the H₂ trapping potentials in underground reservoirs, pore-scale numerical studies are carried out with help of the digital rock technique and Computational Fluid Dynamics (CFD) approach. The H₂ displacing brine as well as the subsequent H₂ extraction behaviors are scrutinized in the complex pore geometries of the homogeneous and the fractured porous media. Numerical results show that, only after reaching a certain pressure drop, the injected H₂ could break through the brine saturated porous media. The fracture structure could help fulfill the gas flooding brine process at lower pressure drop of 1500 Pa against 2250 Pa in homogeneous porous media. With the similar displacement efficiency of 78.6 % in the fractured media against 79.1 % in the homogeneous core under the elevated pressure drop of 3000 Pa, the limited role of fracture presence on sweep efficiency improvement is observed. Due to the water wet of the fluid-rock system, the subsequent H₂ extraction process could be fulfilled at much lower pressure drop levels of 1–50 Pa with the gas trapping ratios below 10 %. Parameter investigation results show the reduction of the IFT and/or altering the H₂/brine/rock system from water-wet to intermediate-wet could help substantially the H₂ geological storage performances. It is expected the study findings could help understand in mechanism the complicated multiphase displacement characteristics in the complex pore geometries thus offer valuable insights on the H₂ geological storage practices.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150509"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Flame characteristics of horizontal hydrogen jet impinging on a curved wall: An experimental study on extension length and temperature profile","authors":"Shaoheng Wang ,&nbsp;Jiaqing Zhang ,&nbsp;Zhitao Yue ,&nbsp;Kai Wang ,&nbsp;Quan Li","doi":"10.1016/j.ijhydene.2025.150460","DOIUrl":"10.1016/j.ijhydene.2025.150460","url":null,"abstract":"<div><div>The increasing adoption of hydrogen as a clean energy carrier highlights storage and transportation safety concerns. Jet flames from pipeline leaks can evolve into impingement flames upon impacting adjacent structures, posing significant hazards. This study investigates the flame extension length and temperature distribution of a horizontal hydrogen jet flame impinging on a curved wall, simulating pipeline conditions. The flame extension length increases with leak pressure and nozzle diameter but decreases with nozzle-wall distance. A new correlation coupling unburned fuel and heat release rate predicts the flame extension length based on an elliptical flame shape assumption. The temperature distribution exhibits significant difference in upward and downward directions. The maximum temperature in the impingement zone follows the classic three-region mode, with hydrogen impingement flames showing higher peak temperatures and a longer continuous flame region. Using the plume radius as the characteristic length scale, all temperature data in the impinging zone collapse well.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150460"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of W18O49/ZnTiO3 Z-Scheme heterojunction with rich oxygen vacancies and LSPR effect for enhanced photocatalytic H2 evolution","authors":"Hongming Zhao ,&nbsp;Yongqi Mu ,&nbsp;Dabo Liu ,&nbsp;Changcheng Xu ,&nbsp;Zhenming Chu ,&nbsp;Ran Tao ,&nbsp;Xiaoxing Fan","doi":"10.1016/j.ijhydene.2025.150587","DOIUrl":"10.1016/j.ijhydene.2025.150587","url":null,"abstract":"<div><div>Photocatalytic water splitting is widely regarded as a clean and sustainable approach for H₂ evolution, offering great potential to address the energy crisis and reduce environmental pollution. However, the practical application of photocatalysts is hindered by low utilization of photogenerated carriers and rapid electron-hole recombination. To overcome these challenges, Z-scheme W₁₈O₄₉/ZnTiO₃ heterojunctions nanoparticles are successfully synthesized via a solvothermal method and systematically investigated their photocatalytic performance for H₂ evolution. Structural characterization reveals intimate interfacial contact and a stable Z-scheme electron transfer pathway between W₁₈O₄₉ and ZnTiO₃. The abundant oxygen vacancies in W₁₈O₄₉ modulate the electronic structure and trigger a strong localized surface plasmon resonance (LSPR) effect, which significantly enhances visible and near-infrared light absorption. The LSPR effect generates hot electrons that can directly transfer to ZnTiO₃, increasing the number of photogenerated electrons available for H₂ evolution. Photoelectrochemical analysis confirms that the built-in electric field of the Z-scheme structure facilitates efficient charge separation and migration. Under simulated sunlight, the WZn-2 composite sample exhibits a high H₂ evolution rate of 1.73 mmol g⁻¹ h⁻¹, outperforming the W₁₈O₄₉ and ZnTiO₃ original sample. This not only provides new insights into the design of high-performance photocatalytic materials, but also offers potential applications in clean energy development and utilization.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150587"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Uncertainty-quantified performance degradation prediction for Proton Exchange Membrane Fuel Cells under real-world driving scenarios","authors":"Junhao Li ,&nbsp;Xia Sheng ,&nbsp;Renkang Wang ,&nbsp;Junxiong Chen ,&nbsp;Yan Gao ,&nbsp;Hao Tang","doi":"10.1016/j.ijhydene.2025.150242","DOIUrl":"10.1016/j.ijhydene.2025.150242","url":null,"abstract":"<div><div>Predicting performance degradation trends provides essential information for developing energy management and maintenance strategies for automotive fuel cell systems. The systems’ performance is influenced by unstable external environments and changing operating conditions, making it challenging for conventional point estimation algorithms to achieve reliable prediction results. To address this issue, we proposed a probabilistic prediction algorithm to quantify the uncertainty of the automotive fuel cell’s performance degradation by adopting the diffusion model and Transformer. Firstly, we augmented the vanilla conditional diffusion model with a self-guiding sampling method to enhance the generation control of the fuel cell’s health indicator. Secondly, we integrated the Transformer architecture into the diffusion model’s denoising network to remove noise in the diffusion model. Additionally, we conducted a comparative analysis of the sampling effects of three guiding methods and compared them with advanced predictive model. The experiment results demonstrate that our guidance method and prediction model exhibit superior performance, with an average improvement of 35.10% in the Continuous Ranked Probability Score (CRPS) across two datasets compared to the advanced predictive model. Our predictive model, provides reliable probabilistic predictions on the automotive fuel cell performance degradation, offering a novel approach to applying the diffusion model in probabilistic prediction.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150242"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Performance evaluation of GNP-modified epoxy/carbon fiber composites after cryogenic thermal cycling for hydrogen storage applications","authors":"Jabir Ubaid ,&nbsp;J. Jefferson Andrew ,&nbsp;Wesley J. Cantwell ,&nbsp;Kamran A. Khan ,&nbsp;Prasad Potluri ,&nbsp;Rehan Umer","doi":"10.1016/j.ijhydene.2025.150574","DOIUrl":"10.1016/j.ijhydene.2025.150574","url":null,"abstract":"<div><div>Carbon fibre-reinforced polymer (CFRP) composites are widely used in hydrogen storage systems due to their high strength-to-weight ratio and durability. However, repeated cryogenic thermal cycling, as experienced in hydrogen fuel applications, can induce thermal stresses that lead to microcracking, matrix-fibre debonding, and reduced mechanical performance. This study investigates the influence of graphene nanoplatelets (GNPs) on enhancing the cryogenic durability of CFRPs. GNPs were incorporated into the epoxy matrix at varying concentrations (0–0.75 wt%), and composites were subjected to controlled thermal cycling between −196 °C and 60 °C. Short-beam strength testing assessed mechanical performance, while scanning electron microscopy (SEM) and Raman mapping examined microstructural damage and dispersion. Results showed that, compared to unmodified CFRP, the incorporation of 0.1 wt% and 0.25 wt% GNPs increased strength by approximately 9 % and 10 %, respectively, before cycling, and by up to 20 % after 25 cycles. Strength reductions due to cycling were limited to 4.9 % and 5.7 % for the GNP-modified composites, compared to a 13.3 % loss observed in the unmodified composites. In contrast, 0.75 wt% GNPs led to agglomeration, increased cracking, and lower performance. SEM confirmed fewer cracks and improved interfacial adhesion at optimal GNP concentrations. These findings demonstrate that well-dispersed GNPs significantly enhance the mechanical resilience of CFRPs under cryogenic cycling, making them promising for hydrogen storage applications.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150574"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic scale origin of hydrogen induced pitting corrosion in metallic uranium: first principles study of hydrogen behavior at uranium grain boundaries","authors":"Longxian Li,&nbsp;Min Zhu,&nbsp;Yan Li,&nbsp;Chengxuan Peng,&nbsp;Longfei Pu","doi":"10.1016/j.ijhydene.2025.150584","DOIUrl":"10.1016/j.ijhydene.2025.150584","url":null,"abstract":"<div><div>Metal uranium hydrogenation corrosion has a point like distribution characteristic and occurs preferentially at grain boundaries. To explore the intrinsic mechanism of hydrogen's special behavior at metal uranium grain boundaries, a first principles method based on density functional theory was used to systematically study the solution, segregation, and diffusion behavior of hydrogen at uranium grain boundaries, as well as the influence of hydrogen on grain boundary strength. The calculation analysis shows that the larger the grain boundary energy, the smaller the overall solution energy of hydrogen atoms at the grain boundary, the smaller the segregation energy, and the stronger the capture ability. The grain boundary structure has a significant impact on the dissolution and segregation of hydrogen atoms. Hydrogen atoms tend to diffuse horizontally within the grain boundary region, making it difficult to diffuse from the grain boundary region to the interior of the grain. The 6d orbitals of uranium atoms and the 1s orbitals of hydrogen atoms on grain boundaries undergo orbital hybridization, and the charge transfer between hydrogen and uranium atoms can reflect the strength of their interaction. The solution of hydrogen atoms at grain boundaries reduces their strength and makes them more prone to embrittlement. The weakening effect of hydrogen atoms on the strength of uranium uranium bonds is the fundamental reason for the embrittlement of grain boundaries caused by hydrogen atoms. This article reveals the behavior of hydrogen at uranium grain boundaries from a microscopic mechanism perspective, providing theoretical support for understanding the hydrogenation corrosion characteristics and corrosion resistance methods of metallic uranium.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"159 ","pages":"Article 150584"},"PeriodicalIF":8.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}