International Journal of Hydrogen Energy最新文献

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Design and thermodynamic analysis of a solar power plant for hydrogen generation with other beneficial outputs for a residential society 设计和热力学分析一个太阳能发电厂,用于制氢和其他有益的产出,为住宅社会
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-09 DOI: 10.1016/j.ijhydene.2026.153940
Yunus Emre Yuksel , Fatih Yilmaz , Murat Ozturk
{"title":"Design and thermodynamic analysis of a solar power plant for hydrogen generation with other beneficial outputs for a residential society","authors":"Yunus Emre Yuksel ,&nbsp;Fatih Yilmaz ,&nbsp;Murat Ozturk","doi":"10.1016/j.ijhydene.2026.153940","DOIUrl":"10.1016/j.ijhydene.2026.153940","url":null,"abstract":"<div><div>In this study, a comprehensive thermodynamic analysis of an integrated solar tower-based multigeneration system planned for the purpose of electricity, hydrogen, heating, cooling and freshwater production. The design of the system consists of a solar tower receiver with Rankine and Organic Rankine power cycles, a hydrogen production and storage unit, an absorption refrigeration system and a freshwater production plant. In the analysis part of the study, a detailed thermodynamic analysis is performed and to see the effects of basic design parameters such as reference temperature, solar irradiance, molten-salt temperature and electrolyzer efficiency, parametric analyses were calculated. For the basic design parameters, the overall energetic and exergetic efficiencies were found to be 55.29% and 51.18%. The overall exergy destruction rate of the system was calculated as 12.3 MW, mainly occurred in Rankine and hydrogen sub-plants. The results of parametric studies show that increasing solar irradiance and molten-salt temperatures have positive effects on system performance. In addition, improvement on electrolyzer efficiency makes hydrogen production more and decreases electricity consumption of the unit. The study implies that solar tower plants are useful for electricity production by high temperatures and also waste heat of each unit enables multiple production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153940"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172806","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
Reaction behavior and kinetic characteristics of carbon monoxide in the in-situ supercritical water - coal gasification system 一氧化碳在原位超临界水-煤气化系统中的反应行为及动力学特征
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-09 DOI: 10.1016/j.ijhydene.2026.153883
Yuxing Zhang, Dong Yang, Lei Wang, Zhiqin Kang, Yongjun Yu
{"title":"Reaction behavior and kinetic characteristics of carbon monoxide in the in-situ supercritical water - coal gasification system","authors":"Yuxing Zhang,&nbsp;Dong Yang,&nbsp;Lei Wang,&nbsp;Zhiqin Kang,&nbsp;Yongjun Yu","doi":"10.1016/j.ijhydene.2026.153883","DOIUrl":"10.1016/j.ijhydene.2026.153883","url":null,"abstract":"<div><div>Carbon monoxide (CO), as an inevitable byproduct in the in-situ supercritical water–coal gasification process coupled with oxygen injection for temperature elevation and hydrogen production, becomes a critical component that must be suppressed and converted due to its low calorific value and toxicity. Based on a self-developed in-situ supercritical water-coal gasification cyclic continuous reaction system, cyclic continuous reaction experiments of CO under supercritical water-coal gasification conditions at different temperatures were conducted. In combination with reaction kinetics, the reaction behavior and kinetic characteristics of CO in the in-situ supercritical water-coal gasification system were systematically analyzed. The main research findings are as follows: Firstly, 450 °C is the threshold temperature that triggers the rapid consumption of CO and promotes the formation of H<sub>2</sub>, CO<sub>2</sub>, and CH<sub>4</sub> through the water-gas shift reaction and other related reactions. With increasing temperature, CO consumption increasingly favors the formation of H<sub>2</sub>. Secondly, the rates of the water-gas shift reaction and the methanation reaction at different supercritical water-coal gasification temperatures directly determine the conversion rate and conversion pathway of CO. Thirdly, the supercritical water-coal gasification environment intrinsically promotes CO consumption and H<sub>2</sub> formation, providing an advantageous medium for hydrogen production. Enhancing the forward rate of the water-gas shift reaction is essential not only for accelerating CO consumption but also for elevating H<sub>2</sub> concentration, while accelerating the forward methanation reaction is critical for further reducing CO levels. Finally, after CO injection, the steady-state concentration of H<sub>2</sub> is essentially unaffected by reaction temperature, whereas higher temperatures favor the overall reaction pathway toward the formation of high-calorific-value gases such as H<sub>2</sub> and CH<sub>4</sub>. This study fills the existing gap regarding the reaction behavior and kinetic characteristics of CO in the in-situ supercritical water-coal gasification system. It provides essential theoretical guidance for effectively suppressing and converting CO, optimizing product composition, and enhancing hydrogenation efficiency within in-situ supercritical water-coal gasification processes.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153883"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172862","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
Hybrid hydrogen – battery fueled trains: A real-time simulation approach 混合氢电池燃料列车:实时模拟方法
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-10 DOI: 10.1016/j.ijhydene.2026.153737
Adriano Pozzessere , Uways Mithoowani , Alessandro Ruvio , Giuliano Agati , Gabriele Guglielmo Gagliardi , Paolo Venturini , Domenico Borello
{"title":"Hybrid hydrogen – battery fueled trains: A real-time simulation approach","authors":"Adriano Pozzessere ,&nbsp;Uways Mithoowani ,&nbsp;Alessandro Ruvio ,&nbsp;Giuliano Agati ,&nbsp;Gabriele Guglielmo Gagliardi ,&nbsp;Paolo Venturini ,&nbsp;Domenico Borello","doi":"10.1016/j.ijhydene.2026.153737","DOIUrl":"10.1016/j.ijhydene.2026.153737","url":null,"abstract":"<div><div>The paper presents a comprehensive real-time simulation framework for hybrid hydrogen–battery trains, integrating detailed subsystem modelling, degradation assessment, and energy management design. A dynamic fuel cells/battery powertrain model is developed in Matlab/Simulink and implemented on a Speedgoat® real-time platform, enabling realistic performance evaluation and hardware-in-the-loop applications. An inverse simulation approach is adopted to analyze energy management strategies and their impact on power allocation, energy consumption, and component degradation. Two alternative energy management systems are investigated and compared through a real-world case study on a long 177.5 km non-electrified railway route in Southern Italy. Although the two strategies exhibit comparable total energy-related operating costs, they result in markedly different degradation patterns and lifecycle cost structures. A conservative fuel cell management strategy reduces fuel cell degradation and lowers the number of required replacements over a 20-year operational horizon by more than a factor of three, despite a 12% increase in hydrogen consumption. This translates into a net reduction of approximately 0.6 M€ in total lifecycle costs (9.19 M€ vs 9.76 M€), while differences in refuelling and recharging expenditures remain marginal. However, a sensitivity analysis identifies the hydrogen price as the dominant external risk, with a ±30% fluctuation impacting the total cost by approximately ±2.0 M€. Degradation-aware energy management emerges as a key design criterion for improving the long-term economic performance and reliability of hybrid railway systems. The proposed real-time simulation framework provides a robust tool to support control design, system validation, and cost-informed decision-making in next-generation sustainable rail transport.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153737"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172750","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
Boosting the hydrogen production efficiency of dodecahydro-N-ethylcarbazole by depositing Pd on the accordion-like C3N4 在风琴状C3N4上沉积Pd提高十二氢- n-乙基咔唑的产氢效率
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-10 DOI: 10.1016/j.ijhydene.2026.153871
Linsen Li , Zhuwei Yang , Tianli Zhang , Jiale Dou , Ming Ma , Lixia Ling , Li Lin , Zhao Jiang
{"title":"Boosting the hydrogen production efficiency of dodecahydro-N-ethylcarbazole by depositing Pd on the accordion-like C3N4","authors":"Linsen Li ,&nbsp;Zhuwei Yang ,&nbsp;Tianli Zhang ,&nbsp;Jiale Dou ,&nbsp;Ming Ma ,&nbsp;Lixia Ling ,&nbsp;Li Lin ,&nbsp;Zhao Jiang","doi":"10.1016/j.ijhydene.2026.153871","DOIUrl":"10.1016/j.ijhydene.2026.153871","url":null,"abstract":"<div><div>N-ethylcarbazole/Dodecahydro-N-ethylcarbazole (NECZ/12H-NECZ) has emerged as a highly promising candidate among liquid organic hydrogen carriers (LOHCs), however, the relatively slow dehydrogenation kinetic and low selectivity render the commercial applications. Herein, an accordion-like C<sub>3</sub>N<sub>4</sub> with expanded interlayer spacing and abundant carbon vacancies is synthesized via a mixed-alcohol-assisted bottom-up method. The optimal Pd/EN-C<sub>3</sub>N<sub>4</sub> catalyst (EN-C<sub>3</sub>N<sub>4</sub> denotes accordion-like C<sub>3</sub>N<sub>4</sub> treated by ethanol and n-butanol intercalation) exhibited excellent performance, achieving 99.43% conversion and 5.0 wt% H<sub>2</sub> release in 90 min at 453 K. Characterization and DFT calculations reveal that the unique accordion structure provides high specific surface area and abundant carbon vacancies, which improves the dispersion and anchoring stability of Pd NPs. Meawhile, the carbon vacancies increase electron density around Pd nanoparticles and upshift the d-band center, collectively reducing the energy barrier of the rate-determining step. The catalyst also demonstrates excellent stability over 49 h. This work provides a defect-engineering strategy for designing efficient LOHC dehydrogenation catalysts.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153871"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172847","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
Optimization and analysis of a novel hydrogen liquefaction process based on liquefied natural gas cold energy utilization integrating with steam methane reforming 基于液化天然气冷能利用与蒸汽甲烷重整相结合的新型氢液化工艺优化与分析
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-10 DOI: 10.1016/j.ijhydene.2026.153904
Lu Liu , Wenyue Wang , Tai Wang , Teng Wang , Xinyu Dong , Tao Zhang
{"title":"Optimization and analysis of a novel hydrogen liquefaction process based on liquefied natural gas cold energy utilization integrating with steam methane reforming","authors":"Lu Liu ,&nbsp;Wenyue Wang ,&nbsp;Tai Wang ,&nbsp;Teng Wang ,&nbsp;Xinyu Dong ,&nbsp;Tao Zhang","doi":"10.1016/j.ijhydene.2026.153904","DOIUrl":"10.1016/j.ijhydene.2026.153904","url":null,"abstract":"<div><div>The widespread application of hydrogen liquefaction is constrained by two major challenges: high energy consumption and significant carbon emissions. To address these issues, this study proposes a novel integrated process that combines steam methane reforming (SMR) with the utilization of cold energy from liquefied natural gas (LNG). Unlike the conventional method of sequestering the carbon dioxide produced by SMR as a waste stream, this study innovatively utilizes the captured carbon dioxide as a working fluid in a Brayton cycle for hydrogen precooling. This strategy not only reduces direct carbon dioxide emissions but also lowers overall energy consumption. Furthermore, using carbon dioxide as a refrigerant reduces the demand for LNG cold energy, thereby enhancing heat exchange efficiency. The proposed process was simulated in Aspen HYSYS and optimized using a genetic algorithm to minimize specific energy consumption (SEC). To evaluate its performance, a comprehensive 4E analysis (energy, exergy, economy, and environment) were conducted and compared with two reference processes: one using LNG for carbon sequestration, and the other directly emitting carbon dioxide. For a plant producing 300 tons of liquid hydrogen per day, the proposed process exhibits a competitive specific energy consumption (SEC) of 5.52 kWh/kgLH<sub>2</sub> and an exergy efficiency of 54.8%. Compared to the LNG-based carbon sequestration process, due to enhanced temperature compatibility, the SEC of this process is reduced by 7.5%, and the exergy destruction in the precooling stage is reduced by 67.4%. The results indicate that integrating a carbon dioxide Brayton cycle can effectively convert environmental burdens into thermodynamic advantages, providing an economical and sustainable approach for hydrogen liquefaction.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153904"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172853","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
Computational analysis of light metal decorated C3N2 monolayers for efficient hydrogen storage 轻金属修饰C3N2单层高效储氢的计算分析
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-09 DOI: 10.1016/j.ijhydene.2026.153641
Gom Dorji , Sonam Peden , Syed Faraz Hasan , Francois Aguey-Zinsou , Tanveer Hussain
{"title":"Computational analysis of light metal decorated C3N2 monolayers for efficient hydrogen storage","authors":"Gom Dorji ,&nbsp;Sonam Peden ,&nbsp;Syed Faraz Hasan ,&nbsp;Francois Aguey-Zinsou ,&nbsp;Tanveer Hussain","doi":"10.1016/j.ijhydene.2026.153641","DOIUrl":"10.1016/j.ijhydene.2026.153641","url":null,"abstract":"<div><div>Hydrogen (H<sub>2</sub>) stands at the forefront of clean energy solutions due to its exceptional gravimetric energy density, environmental friendliness, and widespread availability. However, the development of safe, efficient, and high-capacity H<sub>2</sub> storage remains a critical bottleneck for its practical deployment. Due to the cost and safety limitations of conventional methods like liquefaction and high-pressure storage, automotive applications increasingly depend on material-based H<sub>2</sub> storage solutions. In this study, a detailed computational investigation of a novel two-dimensional (2D) carbon nitride (C<sub>3</sub>N<sub>2</sub>) monolayer (ML) as a promising H<sub>2</sub> storage material is performed. The interaction of pristine C<sub>3</sub>N<sub>2</sub> with H<sub>2</sub> is weak. This is overcome by enhancing H<sub>2</sub> storage performance by functionalizing C<sub>3</sub>N<sub>2</sub> with selected light metal dopants such as Mg, K, and Ca. In this paper, using a first-principles study, we show that C<sub>3</sub>N<sub>2</sub> can accommodate up to four dopants, each exhibiting strong binding energies of −2.93, −2.92, and −4.22 eV/dopant for Mg, K, and Ca, respectively. Bader charge analysis further reveals substantial charge transfer from the dopants to the C<sub>3</sub>N<sub>2</sub> monolayer, effectively transforming the dopants into cations. Thermal stability of metal-doped C<sub>3</sub>N<sub>2</sub> systems is evaluated at 300 K using ab initio molecular dynamics (AIMD) simulations, which confirm robust structural integrity under ambient conditions. Each dopant adsorbs a maximum of five H<sub>2</sub> molecules with average adsorption energies within the desired range of −0.15 to −0.60 eV/H<sub>2</sub>, suitable for ambient temperature operation. We find that 4Mg-, 4K-, and 4Ca-doped C<sub>3</sub>N<sub>2</sub> systems achieve H<sub>2</sub> storage capacities of 9.47, 5.96, and 6.57 wt%, respectively, all surpassing the U.S. Department of Energy (DOE) 2025 target of 5.5 wt%. This study establishes metal-doped C<sub>3</sub>N<sub>2</sub> as a promising 2D nanomaterial for next-generation H<sub>2</sub> storage and provides valuable design insights for developing practical solid-state H<sub>2</sub> carriers.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153641"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172863","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 evolution reaction on two dimensional material-based electrocatalysts: challenges, current status and future perspectives 二维材料基电催化剂上析氢反应:挑战、现状及展望
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-09 DOI: 10.1016/j.ijhydene.2026.153833
Shuting Jin , Xin Chen , Zhenxing Liang , Chaozhu Shu
{"title":"Hydrogen evolution reaction on two dimensional material-based electrocatalysts: challenges, current status and future perspectives","authors":"Shuting Jin ,&nbsp;Xin Chen ,&nbsp;Zhenxing Liang ,&nbsp;Chaozhu Shu","doi":"10.1016/j.ijhydene.2026.153833","DOIUrl":"10.1016/j.ijhydene.2026.153833","url":null,"abstract":"<div><div>Two-dimensional (2D) materials exhibit excellent electrocatalytic hydrogen evolution (HER) activity due to their unique structure, large specific surface area, excellent electrical conductivity, abundant surface functional groups, and superior structure stability. Exploring the structure-performance relationship of 2D materials is essential for the development of efficient and stable electrocatalysts in electrocatalytic HER. In this review, we systematically discuss various types of 2D materials, including graphene, metallocenes, MXenes, transition metal nitrides, transition metal carbides, transition metal phosphides, transition metal sulfides, transition metal borides as well as transition metal oxides, and describe in detail their structure, synthesis and HER performance. In addition, we also deeply analyze the effects of different modification strategies (such as morphology modulation, chemical doping, phase engineering, defect engineering and heterostructure engineering) on the electrocatalytic HER performance of 2D materials, which provides an effective guidance for the rational design of efficient HER catalysts. Furthermore, the advanced characterization techniques for understanding the physicochemical properties of catalysts are introduced, which provide powerful information for the systematic study of electrocatalytic HER performance. Finally, the existing challenges of 2D materials are analyzed in the field of electrocatalytic hydrogen evolution, and insights are presented on the future development of HER electrocatalysts.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153833"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172928","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
Energy-self-sufficient ion-exchange system for pre-electrolysis water treatment in green hydrogen production 绿色制氢中预电解水处理的能源自给离子交换系统
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-17 DOI: 10.1016/j.ijhydene.2026.153860
Tatyana V. Drabkova , Alexander L. Gusev , Sadritdin M. Turabdzhanov
{"title":"Energy-self-sufficient ion-exchange system for pre-electrolysis water treatment in green hydrogen production","authors":"Tatyana V. Drabkova ,&nbsp;Alexander L. Gusev ,&nbsp;Sadritdin M. Turabdzhanov","doi":"10.1016/j.ijhydene.2026.153860","DOIUrl":"10.1016/j.ijhydene.2026.153860","url":null,"abstract":"<div><div>The development of sustainable water treatment systems is essential for green hydrogen production, as it must meet stringent quality standards for electrolyzers while addressing water scarcity. The study presents an energy-self-sufficient ion-exchange unit (IOU–4F) that converts highly mineralized industrial wastewater into a suitable resource for electrolysis.</div><div>The unit consists of a compact modular structure with four conical columns filled with ampholytic sorbent. It achieves selective removal of metal cations and salt anions in a single stage, yielding water with low electrical conductivity suitable for alkaline electrolyzers (AEL) and as pre-treatment for proton exchange membrane (PEM) systems. Regeneration relies on gravity-fed reagents, eliminating electricity needs, while a photovoltaic subsystem ensures operational autonomy.</div><div>Pilot tests confirmed purification efficiency exceeding 99%. After multiple cycles, the sorbent retained high exchange capacity and mechanical strength without generating toxic waste.</div><div>This technology demonstrates feasibility for off-grid hydrogen production in water-scarce regions, reduces operational costs, promotes water reuse, and supports import independence through local materials. It provides a basis for scalable, decentralized green hydrogen clusters, contributing to energy and water security.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153860"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147424298","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 physical properties of aluminum-based hydrides AlX3H8 (X = Sc, Ti) for hydrogen storage 铝基氢化物AlX3H8 (X = Sc, Ti)储氢物性的第一性原理研究
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-09 DOI: 10.1016/j.ijhydene.2026.153953
Yong Guo, Rui Guo
{"title":"First-principles study on the physical properties of aluminum-based hydrides AlX3H8 (X = Sc, Ti) for hydrogen storage","authors":"Yong Guo,&nbsp;Rui Guo","doi":"10.1016/j.ijhydene.2026.153953","DOIUrl":"10.1016/j.ijhydene.2026.153953","url":null,"abstract":"<div><div>Based on density functional theory, conducted a comprehensive study on the structural, hydrogen storage, electronic, mechanical, lattice dynamical, and thermodynamic properties of the newly designed aluminum-based hydrides AlX<sub>3</sub>H<sub>8</sub> (X = Sc, Ti) to evaluate their potential for hydrogen storage applications. The optimized lattice constants were determined to be 4.666 Å for AlSc<sub>3</sub>H<sub>8</sub> and 4.401 Å for AlTi<sub>3</sub>H<sub>8</sub>. Key hydrogen storage performance indicators — gravimetric hydrogen storage capacity and desorption temperature — were found to be 4.56 wt% and 366.81 K for AlSc<sub>3</sub>H<sub>8</sub>, and 4.34 wt% and 275.04 K for AlTi<sub>3</sub>H<sub>8</sub>, respectively. Negative formation enthalpies indicate thermodynamic stability, and the fulfillment of mechanical stability criteria confirms structural robustness. Electronic structure analysis reveals metallic behavior in both compounds. Furthermore, Pugh's ratio and Poisson's ratio indicate that AlSc<sub>3</sub>H<sub>8</sub> exhibits brittle characteristics, whereas AlTi<sub>3</sub>H<sub>8</sub> demonstrates ductile behavior. Phonon dispersion calculations confirm dynamical stability. These findings collectively suggest that AlSc<sub>3</sub>H<sub>8</sub> and AlTi<sub>3</sub>H<sub>8</sub> are promising candidates for solid-state hydrogen storage applications.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"216 ","pages":"Article 153953"},"PeriodicalIF":8.3,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172797","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
Interfacial electronic structure modulation in crystalline/amorphous NiSe2/Ni(OH)2 heterostructure for efficient alkaline HER 晶体/非晶nis2 /Ni(OH)2异质结构的界面电子结构调制
IF 8.3 2区 工程技术
International Journal of Hydrogen Energy Pub Date : 2026-03-11 Epub Date: 2026-02-09 DOI: 10.1016/j.ijhydene.2026.153911
Shi Feng Zai , Zhi Yuan Li , Sen Mao Han, Xin Yu Liu, Yu Han Wu
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