{"title":"Prediction of phase equilibria for multicomponent hydrogen hydrates with thermodynamic promoters using Bayesian-optimized interpretable XGBoost","authors":"Zhiwei Zhu, Yuncheng Cao, Xixi He, Duofu Chen","doi":"10.1016/j.ijhydene.2026.156205","DOIUrl":"10.1016/j.ijhydene.2026.156205","url":null,"abstract":"<div><div>The accelerating exploration of natural hydrogen and the development of hydrate-based gas storage technologies have ignited significant interest in the phase behavior of hydrogen-containing hydrates. However, accurately determining the phase equilibrium conditions of multicomponent hydrogen hydrates, particularly when thermodynamic promoters are introduced, remains a formidable challenge. From an experimental perspective, accurately measuring the phase equilibrium conditions of these complex high-pressure systems is notoriously difficult and hazardous. From a theoretical standpoint, traditional thermodynamic models struggle to describe the severe non-ideality introduced by multicomponent gas mixtures and liquid promoters, frequently suffering from parameter explosion and iterative non-convergence. To bridge these gaps, this study proposes a data-driven model based on a Bayesian-optimized interpretable XGBoost algorithm. A comprehensive dataset was established, starting from 921 raw experimental data points and yielding 724 high-quality samples after rigorous physical screening. To enhance practical applicability, three categories of key parameters—system temperature, initial feed gas composition, and promoter concentration—were utilized as input features to predict the phase equilibrium pressure. The optimized model exhibited exceptional predictive performance, achieving a high R<sup>2</sup> of 0.9421 and MAE of 0.9323 MPa on the independent testing set. Furthermore, the SHAP method was integrated to unbox the model and reveal complex non-linear feature interactions, quantifying the compounding destabilizing penalties of high temperature and hydrogen, uncovering the distinct thermodynamic limitations of conventional co-guests (CH<sub>4</sub> and CO<sub>2</sub>), and highlighting that the absolute pressure-reducing efficacy of liquid promoters (THF and TBAB) is markedly augmented under high-temperature and hydrogen-rich environments. This work not only provides a highly accurate, non-iterative prediction tool but also offers valuable physical insights into the phase behavior of complex hydrogen hydrates, providing reliable theoretical support for natural hydrogen exploration and the optimal design of solid-state hydrogen storage systems.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"253 ","pages":"Article 156205"},"PeriodicalIF":9.2,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148529664","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}
Yunsheng Yang, Fuyong Su, Qi Fang, Wei Sun, Cunwang Li, Shengnan Wei, Liang Hu
{"title":"Study on the mechanism of improving the hydrogen absorption and desorption properties of Mg95Ni2Pr3 hydrogen storage alloy by ball milling graphene","authors":"Yunsheng Yang, Fuyong Su, Qi Fang, Wei Sun, Cunwang Li, Shengnan Wei, Liang Hu","doi":"10.1016/j.ijhydene.2026.156206","DOIUrl":"10.1016/j.ijhydene.2026.156206","url":null,"abstract":"<div><div>In this work, experimental characterization and density functional theory (DFT) calculations were combined to investigate the catalytic effect of graphene on Mg<sub>95</sub>Ni<sub>2</sub>Pr<sub>3</sub> hydrogen storage alloys. Graphene does not change the main phase composition, but alleviates amorphization during ball milling and introduces additional interfaces for H diffusion. At 553 K, the 2 wt% graphene composite reaches a hydrogen uptake of 5.38 wt% within 120 min, exceeding 4.88 wt% for the graphene-free alloy. The 5 wt% graphene composite shows the lowest apparent dehydrogenation activation energy of 46.67 kJ/mol. DFT results indicate that graphene optimizes interfacial H adsorption and migration: the H adsorption energy changes from −0.008 to −0.42 eV, and the H migration barrier decreases from 0.786 to 0.433 eV. These results clarify the catalytic role of graphene in improving hydrogen absorption/desorption kinetics.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"253 ","pages":"Article 156206"},"PeriodicalIF":9.2,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148502681","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}
Quoc-Nam Ha, Kuan-Fu Liu, Van-Nho Tran, Yu-Siung Huang, Yen-Fu Chen, Yan-Wei Huang, Dong-Hau Kuo
{"title":"Cu content effect on NiFe electrodes for improving nitrate-to-ammonia electrolysis","authors":"Quoc-Nam Ha, Kuan-Fu Liu, Van-Nho Tran, Yu-Siung Huang, Yen-Fu Chen, Yan-Wei Huang, Dong-Hau Kuo","doi":"10.1016/j.ijhydene.2026.156201","DOIUrl":"10.1016/j.ijhydene.2026.156201","url":null,"abstract":"<div><div>Systematic incorporation of Cu into the NiFe oxide system increases the concentration of oxygen vacancies (V<sub>O</sub>), which play a crucial role in regulating NO<sub>3</sub>RR kinetics. Among the oxidized Cu–<em>n</em>–NiFe films, the Cu–0.5–NiFe exhibits optimal performance, delivering an NH<sub>3</sub> production rate of 17.4 mg h<sup>−1</sup> cm<sup>−2</sup> and an FE of 81.1% at −0.25 V vs. RHE. In a VNiFe(+)||CuNiFe(−) full-cell electrolyzer operated at 2.1 V, it achieves an enhanced NH<sub>3</sub> production rate of 22.4 mg h<sup>−1</sup> cm<sup>−2</sup> and an FE of 93%. <em>In-situ</em> Raman spectroscopy reveals dynamic surface reconstruction and partial oxidation of metal active sites, while <em>in-situ</em> ATR-FTIR captures key nitrogen-containing intermediates, i.e., NH<sub>2</sub>∗ and NH<sub>2</sub>OH∗, providing direct insight into the stepwise nitrate reduction pathway. The abundance of V<sub>O</sub> enhances water dissociation, increasing the supply of reactive H∗ that promotes deoxygenation and hydrogenation steps while effectively suppressing competing side reactions.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"253 ","pages":"Article 156201"},"PeriodicalIF":9.2,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148502682","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}
Chaolei Ji, Chao Ye, Manhou Li, Zhongkui Li, Haoda Liu, Xinzhe Nian
{"title":"Effects of hydrogen leakage location and mass on explosion consequences and structural dynamic response of hydrogen refueling station","authors":"Chaolei Ji, Chao Ye, Manhou Li, Zhongkui Li, Haoda Liu, Xinzhe Nian","doi":"10.1016/j.ijhydene.2026.156248","DOIUrl":"10.1016/j.ijhydene.2026.156248","url":null,"abstract":"<div><div>To evaluate the structural safety of hydrogen refueling stations (HRSs) under accidental hydrogen leakage and explosion scenarios, a full-scale three-dimensional numerical model of an operational urban HRS was developed. Hydrogen–air gas cloud explosions were simulated in LS-DYNA using the arbitrary Lagrangian–Eulerian (ALE) method combined with the TNT equivalent approach. Four hydrogen leakage masses (50–300 kg) and three representative leakage locations were considered to analyze the dynamic responses of key structural components. The results showed that the peak effective stress of the hydrogen dispenser increased from 5.28 MPa to 27.7 MPa, while the peak pressure on the station building wall increased from 0.41 MPa to 1.92 MPa as the leakage mass increased from 50 to 300 kg. Explosion sources near confined regions further amplified local structural responses due to shock-wave reflection and energy accumulation. The findings provide guidance for equipment layout optimization, anti-blast design, and risk zoning of HRSs.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 156248"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572006","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}
Douglas Smith, Edward Hough, Daniel Arnold, Oliver Wakefield, Zaid Jangda, Kamaljit Singh, Andreas Busch
{"title":"Deformation bands as flow barriers in an underground hydrogen storage system","authors":"Douglas Smith, Edward Hough, Daniel Arnold, Oliver Wakefield, Zaid Jangda, Kamaljit Singh, Andreas Busch","doi":"10.1016/j.ijhydene.2026.156079","DOIUrl":"10.1016/j.ijhydene.2026.156079","url":null,"abstract":"<div><div>To enable hydrogen (H<sub>2</sub>) to substantially contribute to the energy transition, a better understanding of the efficacy of large-scale underground hydrogen storage (UHS) is needed. Storage options in porous rocks such as reservoirs and saline aquifers offer the largest potential by volume. However, sandstone reservoirs are typically characterised by different degrees of heterogeneity that affect storage. Heterogeneities include deformation bands, often found in well-sorted aeolian sandstone with good UHS potential. Deformation bands are planar, low-permeability features that can develop through grainsize reduction and fusing in response to changes in stress. Little is known about the effect of heterogeneities on the injection, storage and recovery of H<sub>2</sub>. Therefore, this study examines the effect of permeability contrasts caused by deformation bands on UHS. To do this we undertake two cycles of H<sub>2</sub> injection and production in a two-phase (H<sub>2</sub>-brine) flow experiment on a Sherwood Sandstone sample containing a deformation band at 50 °C and 10 MPa in an X-ray micro Computed Tomography scanner. In addition, we repeat the experiment with helium to further evaluate effects of the permeability contrasts and understand whether helium can be a useful proxy for H<sub>2</sub> in laboratory-based experiments. The results show that the deformation band analysed is a baffle to flow, increasing the required injection pressure for gas transit, and there are few pathways for H<sub>2</sub> across it. In the first cycle very little H<sub>2</sub> is trapped below and in the deformation band. But when the pathways become blocked during imbibition, due to brine snap off, there is a substantial increase in H<sub>2</sub> trapping, reducing H<sub>2</sub> flow and production. We also see trapping of H<sub>2</sub> in larger pores and post injection movement of H<sub>2</sub>. Both processes exhibit similar characteristics, with H<sub>2</sub> occupying the pore centres and brine on the rock surfaces. Our observations will assist in understanding processes within UHS reservoirs and enable strategies to be developed to deal with fluid movement and pressure changes resulting from permeability contrasts. There are many similarities in the behaviour of H<sub>2</sub> and helium in our experiment, confirming our observations with H<sub>2</sub>. As such, we find that helium can be used as a proxy in these conditions, although adjustments may need to be made for the viscosity differences.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 156079"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Optimal layout of photovoltaic-thermoelectric generator array for efficient direct coupling with electrolyzer: Path to enhanced green hydrogen production","authors":"Dalia Yousri, Hatem Zeineldin, Ehab El-Saadany","doi":"10.1016/j.ijhydene.2026.155959","DOIUrl":"10.1016/j.ijhydene.2026.155959","url":null,"abstract":"<div><div>Transition toward sustainable energy systems and lower greenhouse gas emissions depends on the effective integration of renewable resources with efficient and scalable long-term energy-storage solutions. Green hydrogen is widely regarded as a promising candidate for this role. Hybrid photovoltaic-thermoelectric generator (PV-TEG) systems can improve the utilization of available renewable energy; however, directly interfacing such systems with electrolyzers (ELZs) remains challenging because the operating requirements of the hydrogen-production unit may not align with the maximum power available from the PV-TEG source, especially under partial shading conditions that create nonuniform irradiance and temperature distributions. To address this issue, this study develops an optimization framework for obtaining a cost-effective one-time optimal layout (OL) of a directly coupled PV-TEG-ELZ system with the aim of improving hydrogen-production efficiency. The proposed OL reduces the source-load mismatch by boosting the amount of PV-TEG power effectively delivered to the electrolyzer under different operating scenarios. For a 5 × 20 PV-TEG array, the OL is identified using a newly developed Comprehensive Learning Escape Algorithm (CLESC) that minimizes the average mismatch between the PV-TEG system’s maximum power and the ELZ’s maximum load demand across multiple PSCs. The proposed direct-coupling configuration is evaluated using several performance indicators, including harvested PV-TEG power, the fraction of available PV-TEG power delivered to the ELZ, hydrogen production rate, power-enhancement efficiency, hydrogen-production enhancement efficiency, and overall electric-to-hydrogen efficiency. The results show that incorporating the TEG layer together with the optimized layout increases the fraction of power transferred to the ELZ from 90% in the conventional PV-ELZ configuration to 99%. Consequently, the average electric-to-hydrogen efficiency rises from 69.6% for the conventional PV-only case to 74.2%, demonstrating the potential of the proposed design for sustainable hydrogen production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 155959"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572087","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}
Ali Navid, Solmaz Nadiri, Hartmut Krause, Sven Eckart
{"title":"Experimental and 0D engine modeling of methane–hydrogen combustion in a CHP system incorporating kinetic reduction","authors":"Ali Navid, Solmaz Nadiri, Hartmut Krause, Sven Eckart","doi":"10.1016/j.ijhydene.2026.156100","DOIUrl":"10.1016/j.ijhydene.2026.156100","url":null,"abstract":"<div><div>This study presents an engine-oriented workflow for methane–hydrogen combustion, combining experiments, kinetic modeling, and zero-dimensional (0D) simulations for CHP applications. In-cylinder pressure and CO<sub>2</sub> concentration data were measured in a single-cylinder SenerTec DACHS engine fueled with natural gas (∼92% methane) and blends with up to 25% hydrogen at 2450 rpm under low load. A regime-aware kinetic reduction approach was developed and validated to ensure accuracy across autoignition and flame-propagation regimes, while maintaining thermodynamic consistency in the 0D model. Combustion was modeled using a Wiebe function and Woschni heat transfer correlation over −114° to +100°CA. Simulated pressure traces agreed well with experiments, with peak pressure deviations below 3%. Hydrogen addition advanced combustion, shifting 10% and 50% mass fraction burned by up to 2° and 3°CA, and increased peak heat release rates. The workflow effectively captures combustion trends under hydrogen enrichment in CHP engines.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 156100"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"ZIF-8-derived porous carbon nanofibers anchoring NiFe-LDH for efficient oxygen evolution","authors":"Yiting Cheng, Mingming Ding, Bin He, Gaigai Duan, Chunmei Zhang, Xiaoshuai Han, Shuijian He, Shaohua Jiang","doi":"10.1016/j.ijhydene.2026.156183","DOIUrl":"10.1016/j.ijhydene.2026.156183","url":null,"abstract":"<div><div>The sluggish kinetics of the anodic oxygen evolution reaction (OER) severely limits the overall efficiency of water electrolysis. To overcome this critical bottleneck, we designed a self-supporting composite electrocatalyst by growing Ni-Fe layered double hydroxide (NiFe-LDH) nanosheets on zeolitic imidazolate framework-8 (ZIF-8) derived N doped porous carbon nanofibers (NCNFs). The in-situ pyrolysis process creates a dense, highly conductive mesoporous network within the carbon framework. Meanwhile, the vertical growth of NiFe-LDH helps alleviate catalyst agglomeration, thereby increasing active site exposure and accelerating mass transportation during reactions. Consequently, the optimized electrode exhibits excellent catalytic performance, achieving a low overpotential of 216 mV at 10 mA cm<sup>−2</sup>, a Tafel slope of 62.3 mV dec<sup>−1</sup>, and sustained long-term stability over 50 h at 50 mA cm<sup>−2</sup> under the tested laboratory condition. Crucially, comprehensive density functional theory calculations rationalize the enhanced electrocatalytic kinetics by revealing strong interfacial electronic coupling. This unique electronic redistribution optimally upshifts the d band center of the active metal sites and significantly lowers the energy barrier of the rate-determining step from 2.14 eV to 1.56 eV. This work provides deep mechanistic insights and a feasible structural engineering strategy for developing highly efficient bimetallic electrocatalysts for future sustainable energy conversion applications.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 156183"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572134","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":"Ultra-dispersed electronically modulated palladium nanoparticles anchored on azomethine-rich isatin-functionalized MIL-101(Fe): Integrated catalytic and kinetic insights into formic acid dehydrogenation","authors":"Mohammad Darzinezhad Rami, Majid Taghizadeh","doi":"10.1016/j.ijhydene.2026.156242","DOIUrl":"10.1016/j.ijhydene.2026.156242","url":null,"abstract":"<div><div>A novel heterogeneous catalyst, Pd/isatin–Schiff base–functionalized MIL-101(Fe) was synthesized and evaluated in formic acid dehydrogenation. Physicochemical characterizations (XRD, BET, FESEM-EDS, TEM, ICP-OES, FTIR, XPS) confirmed preservation of the MIL-101(Fe) framework after Schiff-base functionalization. TEM analysis showed smaller Pd nanoparticles, while XPS indicated increased Pd electron density due to coordination with azomethine groups. The catalyst exhibited high activity, achieving a TOF of 6415 h<sup>−1</sup> at 343.15 K with no CO formation and a low activation energy of 24.12 kJ mol<sup>−1</sup>. Effects of temperature, catalyst loading, stirring rate, formic acid concentration, and sodium formate were systematically evaluated. Kinetic analysis indicated first-order dependence on FA concentration and first-order catalyst deactivation. An empirical kinetic model incorporating reaction and deactivation terms successfully fitted experimental concentration-time data. Apparent activation energies for reaction and deactivation were 25.04 and 33.25 kJ mol<sup>−1</sup>, respectively. The catalyst showed high stability and reusability over twenty cycles with minor activity loss.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 156242"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572135","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}
Mohammad Shahariar Kabir, Tasmi Akter, Reda A. Haggam, Samah Saidi, Abeer S. Altowyan, Shima Sadaf, Hesham M. Enshasy, Mohammad Ali, Md Shafiul Alam, Mir Waqas Alam
{"title":"High gravimetric hydrogen storage in novel ANa3H9 (A = Ti, V, Cr) hydrides: A first-principles study","authors":"Mohammad Shahariar Kabir, Tasmi Akter, Reda A. Haggam, Samah Saidi, Abeer S. Altowyan, Shima Sadaf, Hesham M. Enshasy, Mohammad Ali, Md Shafiul Alam, Mir Waqas Alam","doi":"10.1016/j.ijhydene.2026.156200","DOIUrl":"10.1016/j.ijhydene.2026.156200","url":null,"abstract":"<div><div>Hydrogen is a promising clean energy carrier, yet its deployment is limited by the lack of efficient storage materials. In this work, a comprehensive first-principles investigation is performed to explore the structural, electronic, magnetic, optical, mechanical, and hydrogen storage properties of previously unexplored sodium-based hydrides ANa<sub>3</sub>H<sub>9</sub> (A = Ti, V, Cr) using density functional theory within the GGA-PBE and hybrid HSE06 frameworks. All compounds adopt a stable cubic phase and satisfy thermodynamic, mechanical, and thermal stability criteria, while the phonon dispersion analysis reveals a dynamical instability. Electronic analysis reveals semiconducting behavior with tunable band gaps, while VNa<sub>3</sub>H<sub>9</sub> and CrNa<sub>3</sub>H<sub>9</sub> exhibit ferrimagnetism. Bonding analysis indicates mixed ionic–covalent interactions. Notably, these hydrides provide high gravimetric hydrogen storage capacities of 7.21, 7.03, and 6.98 wt%, exceeding the U.S. DOE target. The predicted hydrogen desorption temperatures (206.55–267.62 K) further support their practical applicability. These results establish ANa<sub>3</sub>H<sub>9</sub> hydrides as noteworthy candidates for future solid-state hydrogen storage technologies.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"252 ","pages":"Article 156200"},"PeriodicalIF":9.2,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148572136","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}