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

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-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.