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Hydrogen
Special Issues
Atomic and Molecular Clusters for Hydrogen Storage
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Atomic and Molecular Clusters for Hydrogen Storage

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

Deadline for manuscript submissions: 30 March 2027 | Viewed by 3823

Editor

Dr. Jonathan Lyon

E-Mail Website
Guest Editor
Department of Chemistry, Murray State University, Murray, KY 42071, USA
Interests: atomic clusters; spectroscopy; gas phase; matrix isolation; computational chemistry; hydrogen; transition and main group metals; doped semiconductors; catalysis

Special Issue Information

Dear Colleagues,

The need for alternative energy sources to replace our dependence on fossil fuels has become increasingly apparent as climate change, air pollution, and other consequences of their continued use become increasingly noticeable. Hydrogen is a clean energy source with several advantages; however, being a lightweight gas at ambient temperature and pressures presents issues in relation to safely storing and using the fuel. Storing hydrogen indirectly in atomic and molecular clusters has the potential to help alleviate these shortfalls.

This Special Issue, entitled “Atomic and Molecular Clusters for Hydrogen Storage”, aims to present recent experimental and theoretical investigations exploring the chemistry and physics of both small and large clusters as models for hydrogen storage materials. This Special Issue is grouped into two subsections. One will mainly focus on strongly bound atomic clusters, including free and supported transition metal hydrides, salt-like metal hydrides, and hydrogen adsorbed to pure and doped atomic clusters. The other section will largely group together studies that focus on chemical hydrides and molecular clusters composed of hydrogen-containing compounds and nanodroplets. Both sections will span various cluster size ranges and will couple both experimental and theoretical techniques.

We welcome submissions reporting recent investigations from all areas of cluster and nanocluster science that incorporate hydrogen to advance hydrogen storage and handling.

Dr. Jonathan Lyon
Guest Editor

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-anonymized 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

  • cluster chemistry and physics
  • atomic and molecular clusters containing hydrogen
  • hydrogen storage
  • hydrogen economy
  • solid state
  • interface chemistry
  • theoretical and experimental physical chemistry

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Published Papers (3 papers)

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Research

17 pages, 2454 KB  
Article
Double-Hybrid Density Functional Theory Investigation of MgScHn and MgTiHn Clusters (n ≤ 18)
by Jonathan T. Lyon
Hydrogen 2026, 7(2), 77; https://doi.org/10.3390/hydrogen7020077 - 2 Jun 2026
Viewed by 507
Abstract
Transition metal-doped magnesium hydride solids are leading candidates as hydrogen storage materials. Here, a double-hybrid density functional theory method is used for the first time to explore the ground state geometries and electronic properties of small MgScHn and MgTiHn (n [...] Read more.
Transition metal-doped magnesium hydride solids are leading candidates as hydrogen storage materials. Here, a double-hybrid density functional theory method is used for the first time to explore the ground state geometries and electronic properties of small MgScHn and MgTiHn (n = 1–18) clusters. It is determined that hydrogen atoms aggregate to the metal core of the cluster up to a saturation limit of MgScH13 and MgTiH14 for each transition metal. Additional hydrogen atoms exist as weakly interacting dissociated H2 molecules. These saturated clusters containing scandium and titanium contain a large hydrogen mass percent of 15.9% and 16.4%, respectively. A detailed discussion of cluster growth mechanisms, hydrogen dissociation pathways, the effect of each different transition metal, and the cluster stabilities is presented as determined at the DSDPBEP86/6-311++G(3df,3pd) level of theory. Full article
(This article belongs to the Special Issue Atomic and Molecular Clusters for Hydrogen Storage)
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21 pages, 2365 KB  
Article
Accurate Two-Parameter Equation of State for Hydrogen
by Faruk Civan
Hydrogen 2026, 7(2), 75; https://doi.org/10.3390/hydrogen7020075 - 2 Jun 2026
Viewed by 289
Abstract
This study developed and validated a new simple and improved two-parameter high-quality equation of state (EOS) for hydrogen that can be used with less computational burden for the accurate description of various processes regarding underground hydrogen storage. Variation in hydrogen gas density with [...] Read more.
This study developed and validated a new simple and improved two-parameter high-quality equation of state (EOS) for hydrogen that can be used with less computational burden for the accurate description of various processes regarding underground hydrogen storage. Variation in hydrogen gas density with pressure was described by the modified power-law equation by relating density variation to deviations of density from the low-end and high-end limit values of density. The high-end limit density dependence on temperature was described by an Arrhenius-type asymptotic exponential function. The parameters of this EOS were determined by requiring thermodynamic consistency. This simple two-parameter EOS is thermodynamically consistent because the molar density is equal to zero, and its derivative with respect to pressure is equal to 1/(RT), like an ideal gas EOS when pressure approaches zero (T is absolute temperature, and R is the universal gas constant). This new simple EOS correlates hydrogen density efficiently using experimental data over 0–100 MPa and 220–473 K and molecular simulation data over the 14.03–116.064 MPa and 310.9–470 K ranges of pressures and temperatures. The new EOS is very accurate, as indicated by the coefficients of correlation being almost equal to unity (R2 = 0.9999), the relative difference between the correlation and measured density values being very close to zero (RMSE = 0.0032), and the percentage average absolute value of the relative deviation of the EOS correlation density values ρEOS from the experimental density values ρData being (ρData/ρEOS − 1)100 = 0.15% average uncertainty. Full article
(This article belongs to the Special Issue Atomic and Molecular Clusters for Hydrogen Storage)
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Graphical abstract

23 pages, 3874 KB  
Article
Hysteresis in Precipitation–Dissolution Cycling of Hydrides in Zirconium Alloys Is an Illusion
by Glenn McRae and Christopher Coleman
Hydrogen 2026, 7(1), 18; https://doi.org/10.3390/hydrogen7010018 - 28 Jan 2026
Viewed by 1917
Abstract
Experimental results are compiled to show apparent hysteresis seen in hydride thermal precipitation–dissolution cycling in zirconium alloys using X-ray diffraction, dynamic elastic modulus techniques, and differential scanning calorimetry (DSC). Gibbs’ phase rule is used to justify a description of a stable hydride in [...] Read more.
Experimental results are compiled to show apparent hysteresis seen in hydride thermal precipitation–dissolution cycling in zirconium alloys using X-ray diffraction, dynamic elastic modulus techniques, and differential scanning calorimetry (DSC). Gibbs’ phase rule is used to justify a description of a stable hydride in the H-Zr system in terms of a control volume with a hydride at its core, surrounded by a stress gradient that produces a stabilizing gradient of hydrogen in the solution. The conditions for a stable hydride are derived when the flux of hydrogen in solid solution is zero. DSC heat flow curves are analyzed with a thermodynamic model that predicts concentrations of hydrogen in a solution during temperature cycling and a description of experimental results that show how concentrations evolve at a constant temperature to the same final state when cycling is paused, from which hysteresis is deemed an illusion. The control volume is supported by previous energy calculations, performed with density functional theory. Implications of replacing the order parameter for phase field methods with the gradient of the yield stress are discussed. A practical method for forming a stable hydride is presented. Full article
(This article belongs to the Special Issue Atomic and Molecular Clusters for Hydrogen Storage)
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