Harnessing Superatomic Clusters for Enhanced Hydrogen Storage Solutions

Hydrogen storage remains a central challenge in the global pursuit of clean and sustainable energy technologies. While hydrogen is recognized for its high energy density and environmentally friendly combustion, the development of safe, efficient, and reversible storage materials has proven complex. Recent advances in the understanding of superatomic clusters—particularly boron-based hydrides—have opened new horizons for material design. Notably, compounds featuring borohydride cations such as BH6+ exhibit unique bonding and stability characteristics, making them promising candidates for next-generation hydrogen storage solutions. These developments signal a pivotal shift in the investigation and application of molecular clusters to future energy infrastructures, where innovative approaches can overcome current storage limitations.

The primary goal of this Research Topic is to propel the science and technological application of superatomic clusters, with a special focus on the role of boron-based hydrides in enhancing hydrogen storage. By leveraging advanced computational methods—such as density functional theory (DFT) and ab initio simulations—this collection solicits studies that examine the kinetic stability, dehydrogenation behavior, and environmental responsiveness of these cluster systems. The RT also seeks contributions that bridge novel theoretical designs with experimental validation, particularly insightful are studies elucidating the interplay between superatomic structure and hydrogen storage capacity. By encouraging cross-disciplinary perspectives from chemical physics, material science, and energy research, this initiative aims to accelerate the transition from fundamental discovery to real-world application, ultimately contributing to more efficient, safe, and scalable hydrogen storage technologies for the renewable energy sector.

We welcome Original Research, Review, Mini Review, and Perspective articles on themes including, but not limited to:
-Theoretical and computational modeling of superatomic boron-based hydrides for hydrogen storage
-Experimental synthesis and characterization of novel superatomic clusters
-Mechanistic studies into kinetic stability and dehydrogenation pathways
-Integration of superatomic systems with real-world storage devices or environments
-Advances in ab initio and DFT methodologies for cluster-based energy materials

Article types and fees

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• FAIR² DATA Direct Submission
• Mini Review
• Original Research
• Perspective
• Review

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• FAIR² DATA Direct Submission
• Mini Review
• Original Research
• Perspective
• Review

Keywords: Superatomic clusters, boron hydrides, hydrogen storage, computational chemistry, energy materials

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.