International Journal of Hydrogen Energy最新文献

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Insight into the hydrogen permeation and hydrogen embrittlement mechanisms of X52 pipeline steel exposed to gaseous hydrogen X52管线钢在气态氢环境下的氢渗透及氢脆机理研究
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-05 DOI: 10.1016/j.ijhydene.2025.04.488
Huiling Wang , Shuo Cao , Hongliang Ming , Hongjiang Wan , Qingmiao Hu , Jianqiu Wang , En-Hou Han
{"title":"Insight into the hydrogen permeation and hydrogen embrittlement mechanisms of X52 pipeline steel exposed to gaseous hydrogen","authors":"Huiling Wang ,&nbsp;Shuo Cao ,&nbsp;Hongliang Ming ,&nbsp;Hongjiang Wan ,&nbsp;Qingmiao Hu ,&nbsp;Jianqiu Wang ,&nbsp;En-Hou Han","doi":"10.1016/j.ijhydene.2025.04.488","DOIUrl":"10.1016/j.ijhydene.2025.04.488","url":null,"abstract":"<div><div>When exposed to gaseous hydrogen, pipeline steel requires the dissociation of hydrogen molecules into hydrogen atoms on its surface before these atoms can diffuse into the steel, a process challenging to observe experimentally. In this study, we demonstrated that hydrogen permeation in X52 low strength pipeline steel occurs in a gaseous hydrogen environment, and slip steps caused by stress or strain under tension at room temperature promote hydrogen dissociation and absorption, resulting in an increase in hydrogen permeation flux. Additionally, slow strain rate tensile tests confirmed the occurrence of hydrogen embrittlement in X52 low strength pipeline steel in gaseous hydrogen. To further elucidate the mechanisms of hydrogen permeation and embrittlement, we employed first-principles method to investigate the dissociation of hydrogen molecules and the pathways for hydrogen atoms to permeate into the steel subsurface.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"133 ","pages":"Pages 502-519"},"PeriodicalIF":8.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903447","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}
引用次数: 0
A study on the leakage consequence and risk analysis of hydrogen-blended natural gas pipeline in different failure modes 不同失效模式下混氢天然气管道泄漏后果及风险分析研究
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-05 DOI: 10.1016/j.ijhydene.2025.04.440
Chaoya Guo, Jieyu Jiang, Bin Zhang, Fei Lou
{"title":"A study on the leakage consequence and risk analysis of hydrogen-blended natural gas pipeline in different failure modes","authors":"Chaoya Guo,&nbsp;Jieyu Jiang,&nbsp;Bin Zhang,&nbsp;Fei Lou","doi":"10.1016/j.ijhydene.2025.04.440","DOIUrl":"10.1016/j.ijhydene.2025.04.440","url":null,"abstract":"<div><div>To transport hydrogen-blended natural gas with existing natural gas pipelines is a flexible and economical reutilization, but the flammability and explosivity of hydrogen bring more safe uncertainty to natural gas pipeline. The consequences and risk in leakage and explosion accidents of hydrogen-blended natural gas pipeline in different failure modes are studied in this paper. Results show that the trend of horizontal diffusion distance in rupture mode changing with hydrogen blending ratio is opposite to that of crevice and hole mode. The radiation intensity of hole and rupture modes decreases rapidly and positively correlates with hydrogen blending ratio in the initial part of jet fire, and the lower radiation intensity and shorter radiation distance are observed in crevice mode. Finally, the potential impacts radius formulas in different modes are modified with wind speed and hydrogen blending ratio as independent variables for the convenient risk assessment.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"134 ","pages":"Pages 100-112"},"PeriodicalIF":8.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904117","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}
引用次数: 0
Combustion optimization of various biomass types to hydrogen-rich syngas: Two-stage pyrolysis modeling, methane addition effects, and environmental impact assessment 不同类型生物质生成富氢合成气的燃烧优化:两段热解建模、甲烷添加效应及环境影响评价
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-04 DOI: 10.1016/j.ijhydene.2025.04.490
Mobin Korpeh , Amirhosein Lotfollahi , Mahdi Moghimi , Amjad Anvari-Moghaddam
{"title":"Combustion optimization of various biomass types to hydrogen-rich syngas: Two-stage pyrolysis modeling, methane addition effects, and environmental impact assessment","authors":"Mobin Korpeh ,&nbsp;Amirhosein Lotfollahi ,&nbsp;Mahdi Moghimi ,&nbsp;Amjad Anvari-Moghaddam","doi":"10.1016/j.ijhydene.2025.04.490","DOIUrl":"10.1016/j.ijhydene.2025.04.490","url":null,"abstract":"<div><div>Biomass, as a renewable and carbon-neutral energy resource, holds significant potential for advancing sustainable energy systems. The conversion of biomass into hydrogen-rich syngas through the pyrolysis process emerges as a highly promising approach for clean energy production. This study explores the combustion characteristics of various types of pre-mixed biomass fuels and the syngas generated from them. This study investigates the combustion characteristics of pre-mixed various types of biomass fuels and the syngas they produce. The combustion modeling includes a detailed flame structure, covering drying, two-stage pyrolysis, and both heterogeneous and homogeneous reactions. The two-stage pyrolysis process consists of a primary stage that produces hydrogen-rich syngas and a secondary stage that decomposes tar. The associated governing equations and boundary conditions are solved analytically. Furthermore, to enhance combustion performance, the effect of methane addition to biomass-based fuels is analyzed. The findings indicate that an increase in equivalence ratio results in a greater amount of fuel in the reaction zone, leading to elevated flame temperatures and longer flame fronts. Upon examining different types of biomass combustion, plastic exhibited the highest flame temperature, while rice husk recorded the lowest. Additionally, the addition of methane results in higher burning rates and flame temperatures, with approximately 5.9 % and 13.23 % increases, respectively, in dual fuel (50 % biomass and 50 % methane) compared to mono biomass fuel. Finally, to address environmental concerns, a multi-objective optimization using the genetic algorithm method was conducted to maximize flame temperature while minimizing pollutant emissions.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"133 ","pages":"Pages 458-471"},"PeriodicalIF":8.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902039","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}
引用次数: 0
Development and process simulation of a biomass driven SOFC-based electricity and ammonia production plant using green hydrogen; AI-based machine learning-assisted tri-objective optimization 绿色氢生物质驱动sofc制氨电厂的开发与过程模拟基于人工智能的机器学习辅助三目标优化
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-04 DOI: 10.1016/j.ijhydene.2025.04.497
Zhenlan Dou , Zihua Ye , Chunyan Zhang , Huanan Liu
{"title":"Development and process simulation of a biomass driven SOFC-based electricity and ammonia production plant using green hydrogen; AI-based machine learning-assisted tri-objective optimization","authors":"Zhenlan Dou ,&nbsp;Zihua Ye ,&nbsp;Chunyan Zhang ,&nbsp;Huanan Liu","doi":"10.1016/j.ijhydene.2025.04.497","DOIUrl":"10.1016/j.ijhydene.2025.04.497","url":null,"abstract":"<div><div>Considering the vital role of hydrogen and ammonia in energy and chemical industry, the renewable energy-based green ammonia and hydrogen production is a good alternative in reducing the carbon emissions. In this respect, present paper aims at development of a novel biomass-fueled integrated energy system for tri-generation of electricity, hydrogen and ammonia. The system is composed of a biomass gasification integrated SOFC unit, combined with a VCl thermochemical unit for H<sub>2</sub> production and a Haber-Bosch reactor for ammonia synthesis. In order to enhance thermodynamic and economic performance, the thermochemical cycle is supposed to be used instead of a water electrolyzer for hydrogen production. This unit produces green hydrogen utilizing the waste heat of the SOFC without consuming additional electricity for water electrolysis. Thermodynamic, economic and environmental modellings are conducted using the EES software, while for triple-criteria optimization an ANN approach is applied based on AI-assisted machine learning via the MATLAB software. A sensitivity evaluation is carried out to examine the influences of key design/operating parameters on the system performance. Then, using gray wolf algorithm, triple-objective optimization is conducted to identify the best practical system operation based on minimum cost along with maximum efficiency and ammonia production. The results under optimized conditions indicate that, the system yields exergy efficiency of 49.2 % with levelized product cost of 25.4 $/GJ, and ammonia production rate of 24.9 kg/day.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"133 ","pages":"Pages 440-457"},"PeriodicalIF":8.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902038","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}
引用次数: 0
The potential of high-entropy alloys as catalyst materials in water-splitting application 高熵合金作为催化材料在水裂解中的应用潜力
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-04 DOI: 10.1016/j.ijhydene.2025.04.477
Z.Y. Fan , M. Mucalo , J. Kennedy , F. Yang
{"title":"The potential of high-entropy alloys as catalyst materials in water-splitting application","authors":"Z.Y. Fan ,&nbsp;M. Mucalo ,&nbsp;J. Kennedy ,&nbsp;F. Yang","doi":"10.1016/j.ijhydene.2025.04.477","DOIUrl":"10.1016/j.ijhydene.2025.04.477","url":null,"abstract":"<div><div>High-entropy alloys (HEAs), which are characterized by the inclusion of five or more elements in nearly equiatomic configurations, have garnered increasing attention due to their distinct characteristics, including exceptional physical strength, superior corrosion resistance, outstanding microhardness, and long-lasting durability. The existence of multi-constituent elements in HEAs opens up unique possibilities for the development of compatible and innovative electrocatalytic active sites. Through careful selection of elements in terms of their combination and proportions, these electrocatalytic active sites demonstrate the potential of fine-tuning for numerous technical goals. Current studies have demonstrated the promising activities of HEAs into electrocatalytic areas. However, further enhancements in their activity explore interactions among component elements and require a deeper understanding of electrocatalytic active sites, as well as a deeper comprehension of the underlying electrocatalytic mechanisms. This review aims to provide an analysis of the four core characteristics (the high-entropy effect, the severe lattice distortion effect, the sluggish diffusion effect, and the cocktail effect) associated with electrocatalysts based on HEAs. Additionally, we delve into the various applications of HEAs related to electrochemical energy transformation reactions, which encompass both the hydrogen evolution and oxygen evolution reactions. The purpose of the review is to unravel the inherent complexities associated with electrocatalytic active sites, the interactions among component elements, and the mechanisms governing reactions in HEAs. Lastly, we highlight the urgent challenges and stress the importance of theoretical and experimental research, along with the underlying raison d’être of HEAs in electrocatalysis for supplying future energy needs. It is our expectation that this review will inspire additional investigation and advancement of HEAs in relevant electrocatalysis applications, particularly in the context of water splitting processes.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"134 ","pages":"Pages 64-83"},"PeriodicalIF":8.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902179","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}
引用次数: 0
Extraction of natural hydrogen from a natural gas probe by LaNi4.8Al0.2 metal hydride LaNi4.8Al0.2金属氢化物从天然气探针中提取天然氢
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-04 DOI: 10.1016/j.ijhydene.2025.04.405
D.O. Dunikov , A.V. Bezdudny , D.V. Blinov , A.A. Eronin , A.N. Kazakov , I.A. Romanov , A.G. Ishkov , K.V. Romanov , E.A. Koloshkin
{"title":"Extraction of natural hydrogen from a natural gas probe by LaNi4.8Al0.2 metal hydride","authors":"D.O. Dunikov ,&nbsp;A.V. Bezdudny ,&nbsp;D.V. Blinov ,&nbsp;A.A. Eronin ,&nbsp;A.N. Kazakov ,&nbsp;I.A. Romanov ,&nbsp;A.G. Ishkov ,&nbsp;K.V. Romanov ,&nbsp;E.A. Koloshkin","doi":"10.1016/j.ijhydene.2025.04.405","DOIUrl":"10.1016/j.ijhydene.2025.04.405","url":null,"abstract":"<div><div>Natural hydrogen can be considered as a low-carbon energy resource. Impurities are frequently present in natural hydrogen and developed commercial hydrogen purification technologies are not adapted to extract hydrogen from low-grade feedstocks. Metal hydride selectively absorb hydrogen from gas mixtures and could be used for efficient purification of hydrogen, including its extraction from low-grade mixtures, including natural gas/hydrogen blends. We present results of reactor scale experimental investigations of natural hydrogen extraction from a probe of concentrated natural gas - NG (4 % of H<sub>2</sub>) from of the Kovyktinskoye gas and condensate field using a metal hydride reactor with 1 kg of <strong><em>LaNi</em></strong><sub><strong><em>4.8</em></strong></sub><strong><em>Al</em><sub><em>0.2</em></sub></strong>. The metal hydride bed was easily activated in pure hydrogen, reaching the full capacity of 150 stL (1.33 wt%) in 3 cycles. Metal hydride absorbed hydrogen from the NG probe fed into reactor at 2 MPa. Purity of desorbed natural hydrogen was 98.6–99.0 %. Nevertheless, the probe contained different sulfur species that are poisonous for metal hydrides. Exposure to the NG sample has led to poisoning of the MH bed in 1 cycle, capacity fell to 36 stL and desorption pressure decreased by six times. We were able to reactivate the MH bed by pure H<sub>2</sub> to 100 stL capacity in 5 cycles and to almost full capacity in 10+ cycles. We conclude, that the metal hydride purification is suitable for hydrogen extraction, though sulfur has to be removed from the feed for concentrations less than 1 ppm and preferably below a few ppb.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"134 ","pages":"Pages 84-91"},"PeriodicalIF":8.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902181","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}
引用次数: 0
Photoelectrons storage behavior in SrAl2O4:Eu2+/Dy3+@g-C3N4 persistent photocatalyst for round-the-clock hydrogen generation SrAl2O4:Eu2+/Dy3+@g-C3N4持久光催化剂24小时制氢的光电子存储行为
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-03 DOI: 10.1016/j.ijhydene.2025.04.423
Xiaoyan Wang , Yu Yuan , Jingru Lai , Xiaoli Shi , Mingye Ding
{"title":"Photoelectrons storage behavior in SrAl2O4:Eu2+/Dy3+@g-C3N4 persistent photocatalyst for round-the-clock hydrogen generation","authors":"Xiaoyan Wang ,&nbsp;Yu Yuan ,&nbsp;Jingru Lai ,&nbsp;Xiaoli Shi ,&nbsp;Mingye Ding","doi":"10.1016/j.ijhydene.2025.04.423","DOIUrl":"10.1016/j.ijhydene.2025.04.423","url":null,"abstract":"<div><div>Solar-driven water splitting for hydrogen production is a pivotal technique for sustainable energy conversion. However, its efficiency is constrained by intermittent solar irradiation and rapid charge recombination. To overcome these limitations, designing a round-the-clock photocatalyst with high charge storage capacity that can still operate effectively under low light flux after sunset and promote charge carrier separation is a promising strategy. Herein, by selecting SrAl<sub>2</sub>O<sub>4</sub>:Eu<sup>2+</sup>/Dy<sup>3+</sup> persistent phosphors as electron-trapped centers and g-C<sub>3</sub>N<sub>4</sub> semiconductor as visible-light photocatalyst, SrAl<sub>2</sub>O<sub>4</sub>:Eu<sup>2+</sup>/Dy<sup>3+</sup>@g-C<sub>3</sub>N<sub>4</sub> composite has been successfully synthesized via in-situ growth strategy to form a conventional type II heterojunction photocatalyst. Benefiting from the excellent ability of charge storage and release from electron traps and the improved electron-hole separation efficiency, the designed round-the-clock photocatalyst exhibits the improved hydrogen production from 153.8 μmol g<sup>−1</sup> h<sup>−1</sup> to 560 μmol g<sup>−1</sup> h<sup>−1</sup> under visible-light irradiation, infrared-light-driven H<sub>2</sub> production of 932 μmol g<sup>−1</sup> for 3 h and a dark activity of 269.1 μmol g<sup>−1</sup> h<sup>−1</sup> lasing for 0.5 h. This work provides a promising strategy for designing a highly efficient photocatalyst for wide-spectral-responsive and all-weather photocatalytic hydrogen production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"134 ","pages":"Pages 18-27"},"PeriodicalIF":8.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902182","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}
引用次数: 0
Impact of different descriptions for diffusion, heat transfer, and capillary pressure on a physics-based proton-exchange membrane fuel cell model 不同描述的扩散,传热和毛细管压力对基于物理的质子交换膜燃料电池模型的影响
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-03 DOI: 10.1016/j.ijhydene.2025.04.451
Leonardo F. Carneiro , Esly F. Costa Junior , Samuel T. de P. Andrade , Tulio Matencio
{"title":"Impact of different descriptions for diffusion, heat transfer, and capillary pressure on a physics-based proton-exchange membrane fuel cell model","authors":"Leonardo F. Carneiro ,&nbsp;Esly F. Costa Junior ,&nbsp;Samuel T. de P. Andrade ,&nbsp;Tulio Matencio","doi":"10.1016/j.ijhydene.2025.04.451","DOIUrl":"10.1016/j.ijhydene.2025.04.451","url":null,"abstract":"<div><div>A physics-based, two-phase, and non-isothermal proton-exchange membrane fuel cell model is developed and used to evaluate the impact of three common modeling assumptions concerning mass and heat transport in a single-cell system. Firstly, using Fick's law to describe the diffusive transport caused significant differences in the concentration profiles when compared to the Stefan-Maxwell equation, resulting in considerable deviations in the polarization curve. Moreover, the description of thermal effects is found to be crucial to obtaining accurate water molar fraction profiles for the cathode, even when heat removal is effective. Finally, while the impact related to the capillary pressure description in the polarization curve is insignificant when ohmic losses dominate, as they considerably affect the liquid water and oxygen profiles, they may be crucial to obtain precise values at high current densities when water removal is less efficient. These results should provide valuable insights for the development of better models.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"133 ","pages":"Pages 386-401"},"PeriodicalIF":8.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898443","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}
引用次数: 0
Hydrogen storage kinetics of TiH2/ZrCl4 catalyst based on MgH2 基于MgH2的TiH2/ZrCl4催化剂储氢动力学
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-03 DOI: 10.1016/j.ijhydene.2025.04.520
Jin-Yang Sui , Wei Jiang , Nan Si , Zan Wang , Zhuo Cao
{"title":"Hydrogen storage kinetics of TiH2/ZrCl4 catalyst based on MgH2","authors":"Jin-Yang Sui ,&nbsp;Wei Jiang ,&nbsp;Nan Si ,&nbsp;Zan Wang ,&nbsp;Zhuo Cao","doi":"10.1016/j.ijhydene.2025.04.520","DOIUrl":"10.1016/j.ijhydene.2025.04.520","url":null,"abstract":"<div><div>The introduction of TiH<sub>2</sub> and ZrCl<sub>4</sub> as synergistic catalysts significantly improves the performance of magnesium-based hydrogen storage materials in terms of kinetics. The MgH<sub>2</sub>–4TiH<sub>2</sub>–4ZrCl<sub>4</sub> composite, prepared by the mechanical ball milling, exhibits an initial hydrogen desorption temperature of 218.4 °C. This composite can absorb 4.2 wt% H<sub>2</sub> at 100 °C for 15 min and quickly absorb 6.4 wt% H<sub>2</sub> at 225 °C in just 30 s. The activation energy for hydrogen desorption is calculated to be 89.83 kJ/mol based on the kinetic curve. Hydrogen storage capacity remains at 6.8 wt% after ten cycles. Mechanistic studies reveal that Zr<sup>0</sup> and Zr<sup>3+</sup>, generated after ball milling, cause the catalyst to adhere uniformly to the MgH<sub>2</sub> surface, providing additional active sites and creating more hydrogen diffusion at the MgH<sub>2</sub>/Mg interface. TiH<sub>2</sub> encourages MgH<sub>2</sub> nucleation, with H<sub>2</sub> dissociation occurring on the TiH<sub>2</sub> surface. In addition, ZrCl<sub>4</sub> helps to prevent Mg/MgH<sub>2</sub> particles aggregation, thereby enhancing cycle stability. These demonstrate the importance of transition metal interactions with Mg/MgH<sub>2</sub> in enhancing hydrogen storage performance.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"134 ","pages":"Pages 10-17"},"PeriodicalIF":8.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899799","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}
引用次数: 0
First-principles study on the diffusion of interstitial hydrogen in rare earth doped α-Fe 稀土掺杂α-Fe中间隙氢扩散的第一性原理研究
IF 8.1 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2025-05-03 DOI: 10.1016/j.ijhydene.2025.04.443
Feida Chen , Haitao Jiang , Yun Zhang , Shiwei Tian , Ruijie Zhang , Yonggang Yang , Siyuan Zhang , Zhiqiang Hong , Xing Fang
{"title":"First-principles study on the diffusion of interstitial hydrogen in rare earth doped α-Fe","authors":"Feida Chen ,&nbsp;Haitao Jiang ,&nbsp;Yun Zhang ,&nbsp;Shiwei Tian ,&nbsp;Ruijie Zhang ,&nbsp;Yonggang Yang ,&nbsp;Siyuan Zhang ,&nbsp;Zhiqiang Hong ,&nbsp;Xing Fang","doi":"10.1016/j.ijhydene.2025.04.443","DOIUrl":"10.1016/j.ijhydene.2025.04.443","url":null,"abstract":"<div><div>Rare-earth elements can improve the hydrogen embrittlement resistance of steel materials. In this paper, first-principles calculations were used to investigate the hydrogen trapping and diffusion mechanisms in rare-earth atoms (Y, La, Ce and Pr) doped α-Fe surface, bulk and grain boundary. The results showed that the doping of La or Ce on the surface attenuates the stability of hydrogen adsorption; in contrast, the doping of Y or Pr improves the stability. Hydrogen atom will be trapped in the void created at the subsurface due to surface rare-earth doping, making it difficult to diffuse into the bulk. Y doping increases hydrogen trapping stability at the bulk interstitial and grain boundary, while La, Ce, and Pr decrease the stability. The doping of the four rare-earth atoms significantly increased the energy barrier for hydrogen diffusion, hindering interstitial and through-crystal diffusion of hydrogen. Rare-earth atoms repel hydrogen while stabilizing H–Fe bonds through electron redistribution, enabling hydrogen trapping when bond stabilization exceeds repulsion. These findings advance rare-earth applications for enhancing hydrogen embrittlement resistance.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"133 ","pages":"Pages 363-376"},"PeriodicalIF":8.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898446","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}
引用次数: 0
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