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Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental...
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Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights

A special issue of Hydrogen (ISSN 2673-4141).

Deadline for manuscript submissions: 20 June 2026 | Viewed by 14623

Special Issue Editors

Dr. Lusheng Wang

E-Mail Website
Guest Editor
College of Mechanical Engineering, Chongqing University of Technology, Chongqing 400050, China
Interests: solid-state hydrogen storage materials; first principles calculation; molecular dynamics; multiscale modeling
Dr. Yuxin Wang

E-Mail Website
Guest Editor
School of Energy and Power, Jiangsu University of Science and Technology, Zhenjiang 212100, China
Interests: waste to hydrogen; metal hydride; hydrogen storage; AI-driven energy conversion

Special Issue Information

Dear Colleagues,

Amidst global carbon neutrality commitments, hydrogen is established as a cornerstone of national energy transitions across over thirty nations. However, scalable hydrogen economies face a critical barrier: the deficiency in efficient, secure, and economically viable storage platforms. Existing technologies fail to simultaneously meet industrial demands for a high gravimetric/volumetric capacity, rapid kinetics, cycling durability, and environmental sustainability—challenges exacerbated by supply chain fragilities and circularity imperatives. This necessitates convergent innovations spanning atomic-scale design to system-level engineering.

This Special Issue, Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights, seeks to establish a nexus of cross-disciplinary scholarship that integrates fundamental research with translational technology development. By synthesizing theoretical frameworks, computational intelligence, and experimental verification, this collection will delineate viable pathways for next-generation storage architectures compatible with global carbon neutrality initiatives. We solicit original contributions that transcend conventional disciplinary demarcations—advancing hydrogen storage from conception to implementable solutions with planetary-scale implications.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but not limited to) the following:

  • First principle calculation of hydrogen storage materials;
  • Molecular dynamics simulation of hydrogen storage materials;
  • Multiscale modeling of hydrogen storage materials;
  • Synthesis and processing of hydrogen storage materials;
  • Advanced characterization techniques of hydrogen storage materials;
  • Machine learning and data-driven approaches of hydrogen storage materials;
  • Hybrid storage systems of hydrogen storage materials;

Sustainability and life cycle assessment of hydrogen storage materials;

  • Application of solid-state, high-pressure gaseous, and liquid hydrogen storage technologies.

We look forward to receiving your contributions.

Dr. Lusheng Wang
Dr. Yuxin Wang
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Hydrogen is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1200 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • calculation of first principles
  • molecular dynamics simulation
  • multiscale modeling
  • synthesis and processing
  • advanced characterization techniques
  • machine learning and data-driven approaches
  • hybrid storage systems
  • sustainability and life cycle assessment
  • solid-state hydrogen storage
  • liquid hydrogen carriers

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (6 papers)

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Research

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17 pages, 2282 KB  
Article
Physical Characteristics of Hydride Perovskites XZrH3 (X = Mg, Ca, Sr, and Ba) as Materials for Hydrogen Storage: A First-Principles Investigation
by Ayoub Koufi, Younes Ziat, Hamza Belkhanchi and Noureddine Elmeskini
Hydrogen 2026, 7(1), 40; https://doi.org/10.3390/hydrogen7010040 - 12 Mar 2026
Viewed by 581
Abstract
In this study, density functional theory (DFT) within the generalized gradient approximation (GGA) is employed to investigate the structural, electronic, mechanical, and thermoelectric properties of perovskite hydrides XZrH3 (X = Mg, Ca, Sr, Ba). Mechanical stability and ductility are evaluated through the [...] Read more.
In this study, density functional theory (DFT) within the generalized gradient approximation (GGA) is employed to investigate the structural, electronic, mechanical, and thermoelectric properties of perovskite hydrides XZrH3 (X = Mg, Ca, Sr, Ba). Mechanical stability and ductility are evaluated through the Cauchy pressure, Pugh’s ratio, and Poisson’s ratio, all of which point to ductile behavior with a dominant ionic-bonding character. Electronic structure calculations reveal metallic behavior arising from band overlap at the Fermi level. Equilibrium energy–volume data are fitted with the Murnaghan equation of state, and transport coefficients are extracted using the BoltzTraP package as implemented in WIEN2k. The absence of a band gap and the overlap between valence and conduction bands confirm conductor-like behavior. Lattice thermal conductivity for MgZrH3, CaZrH3, SrZrH3, and BaZrH3 increases monotonically with temperature. Overall, the results identify MgZrH3 in particular as a promising candidate for thermoelectric devices and solid-state hydrogen storage, thereby supporting progress toward a sustainable hydrogen economy. Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights)
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15 pages, 3507 KB  
Article
Effect of Mechanical Processing on First Hydrogenation of Gas-Atomized Ti0.488Fe0.46Mn0.052 Alloy
by Seyedehfaranak Hosseinigourajoubi, Chris Schade and Jacques Huot
Hydrogen 2025, 6(4), 114; https://doi.org/10.3390/hydrogen6040114 - 2 Dec 2025
Cited by 1 | Viewed by 563
Abstract
In this paper, we report the effects of cold rolling, ball milling, and cold pressing on the first hydrogenation behavior of Ti0.488Fe0.460Mn0.052 alloy synthesized by gas atomization and exposed to the air for an extended period. It was [...] Read more.
In this paper, we report the effects of cold rolling, ball milling, and cold pressing on the first hydrogenation behavior of Ti0.488Fe0.460Mn0.052 alloy synthesized by gas atomization and exposed to the air for an extended period. It was found that cold pressing led to a higher hydrogen absorption capacity of 1.9 wt.%, while ball milling significantly improved the kinetics, achieving an incubation time of only 7 min. The cold-rolled sample (5 passes) showed a hydrogen absorption capacity similar to the ball-milled sample (1.5 wt.%) but with a slower hydrogenation rate. To further optimize the cold rolling process, the influence of the rolling atmosphere and the number of passes was systematically examined. In both air and argon, increasing the number of cold rolling passes resulted in longer incubation times. However, samples rolled under argon showed shorter incubation times compared to those rolled in the air. The difference between the two atmospheres became more pronounced after 20 rolling passes; the sample rolled in argon showed an incubation time of 55 min, whereas the sample rolled in air failed to absorb hydrogen even after 24 h. Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights)
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21 pages, 934 KB  
Article
Multi-Criteria Evaluation of Hydrogen Storage Technologies Using AHP and TOPSIS Methodologies
by Rocio Maceiras, Victor Alfonsin, Jorge Feijoo, Leticia Perez-Rial and Adrian Lopez-Granados
Hydrogen 2025, 6(4), 111; https://doi.org/10.3390/hydrogen6040111 - 1 Dec 2025
Cited by 1 | Viewed by 1132
Abstract
As hydrogen emerges as a key vector in the shift toward cleaner energy systems, the evaluation of storage technologies becomes essential to support its integration across diverse applications. This work provides a comparative analysis of four hydrogen storage methods, compressed gas, metal hydrides, [...] Read more.
As hydrogen emerges as a key vector in the shift toward cleaner energy systems, the evaluation of storage technologies becomes essential to support its integration across diverse applications. This work provides a comparative analysis of four hydrogen storage methods, compressed gas, metal hydrides, metal–organic frameworks (MOFs), and carbon-based materials, using a structured multi-criteria decision-making (MCDM) approach, specifically the Analytic Hierarchy Process (AHP) and Technique for Order Preference by Similarity to Ideal Solution (TOPSIS). The evaluation is based on a comprehensive set of technical, economic, and environmental criteria, including safety, storage capacity, efficiency, cycle durability, technological maturity, environmental impact, cost, and scalability. The analysis adopts a technology-oriented perspective, focusing on the intrinsic performance and feasibility of hydrogen storage systems rather than on a detailed techno-economic optimization. The results show that metal hydrides offer the most balanced performance, driven by high volumetric capacity and solid-phase stability, followed closely by compressed hydrogen, which stands out for its technological maturity and well-established infrastructure, despite facing significant challenges related to safety and space efficiency due to high-pressure storage requirements. Carbon-based materials and MOFs, although promising in specific aspects such as safety, storage density, or material sustainability, are hindered by technological immaturity and operational limitations. Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights)
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15 pages, 4941 KB  
Article
Dispersion of High-Pressure Hydrogen Jets in Open-Top and Indoor Environments: Effects of Leak Geometry and Pressure
by Yang Li, Shourui Zhang, Meng Yu, Yang Wu, Jiake Wu and Long Jiang
Hydrogen 2025, 6(4), 107; https://doi.org/10.3390/hydrogen6040107 - 13 Nov 2025
Viewed by 923
Abstract
Hydrogen leakage is a critical safety concern for high-pressure storage systems, where orifice geometry significantly influences dispersion and risk. Previous studies on leakage and diffusion have mostly focused on closed or semi-closed environments, while thorough exploration has been conducted on open and unshielded [...] Read more.
Hydrogen leakage is a critical safety concern for high-pressure storage systems, where orifice geometry significantly influences dispersion and risk. Previous studies on leakage and diffusion have mostly focused on closed or semi-closed environments, while thorough exploration has been conducted on open and unshielded environments. This work compares three typical orifice types—circular, slit, and Y-type—through controlled experiments. Results show that circular orifices generate directional jets with steep gradients but relatively low concentrations, with a 1 mm case reaching only 0.725% at the jet core. Slit orifices exhibit more uniform diffusion; at 1 mm, concentrations ranged from 2.125% to 2.625%. Y-type orifices presented the highest hazard, with 0.5 mm leaks producing 2.9% and 1 mm cases approaching the 4% lower flammability limit within 375 s. Equilibrium times increased with orifice size, from 400–800 s for circular and slit leaks to up to 900 s for Y-type leaks, some of which failed to stabilize. Response behavior also varied: Y-type leaks achieved rapid multi-point responses (as short as 10 s), while circular and slit leaks responded more slowly away from the jet core. Overall risk ranking was circular < slit < Y-type, underscoring the urgent need for geometry-specific monitoring strategies, sensor layouts, and emergency thresholds to ensure safe hydrogen storage. Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights)
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Review

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24 pages, 1884 KB  
Review
Lithium Systems: Theoretical Studies of Hydrogen Storage
by Marisol Ibarra-Rodríguez, Celene Y. Fragoso-Fernández, Sharon Rosete-Luna and Mario Sánchez
Hydrogen 2026, 7(1), 9; https://doi.org/10.3390/hydrogen7010009 - 11 Jan 2026
Viewed by 1217
Abstract
Hydrogen storage technologies are improving over time, such as in the case of hydrogen adsorption in systems, which has been investigated in various experimental ways, as well as with theoretical methods. The design of systems that meet the needs of their experimental application [...] Read more.
Hydrogen storage technologies are improving over time, such as in the case of hydrogen adsorption in systems, which has been investigated in various experimental ways, as well as with theoretical methods. The design of systems that meet the needs of their experimental application is one of the challenges of these days. There are different strategies to generate adsorption of more hydrogen molecules, and several research groups have chosen to use alkali metal atoms to cause better interactions between surfaces and hydrogen molecules. Carbon, silicon, boron, phosphorus, and other systems have been reported, with carbon nanostructures being the most widely used. This review describes theoretical studies based on the addition of lithium atoms to various materials to increase the adsorption properties of hydrogen molecules. Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights)
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44 pages, 9261 KB  
Review
Advances in Type IV Tanks for Safe Hydrogen Storage: Materials, Technologies and Challenges
by Francesco Piraino, Leonardo Pagnotta, Orlando Corigliano, Matteo Genovese and Petronilla Fragiacomo
Hydrogen 2025, 6(4), 80; https://doi.org/10.3390/hydrogen6040080 - 3 Oct 2025
Cited by 10 | Viewed by 9497
Abstract
This paper provides a comprehensive review of Type IV hydrogen tanks, with a focus on materials, manufacturing technologies and structural issues related to high-pressure hydrogen storage. Recent advances in the use of advanced composite materials, such as carbon fibers and polyamide liners, useful [...] Read more.
This paper provides a comprehensive review of Type IV hydrogen tanks, with a focus on materials, manufacturing technologies and structural issues related to high-pressure hydrogen storage. Recent advances in the use of advanced composite materials, such as carbon fibers and polyamide liners, useful for improving mechanical strength and permeability, have been reviewed. The present review also discusses solutions to reduce hydrogen blistering and embrittlement, as well as exploring geometric optimization methodologies and manufacturing techniques, such as helical winding. Additionally, emerging technologies, such as integrated smart sensors for real-time monitoring of tank performance, are explored. The review concludes with an assessment of future trends and potential solutions to overcome current technical limitations, with the aim of fostering a wider adoption of Type IV tanks in mobility and stationary applications. Full article
(This article belongs to the Special Issue Advances in Hydrogen Storage Materials: Integrating Theory, Computation and Experimental Insights)
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