Advancements in Hydrogen Storage Materials and DFT-Based Studies

Dear Colleagues,

Hydrogen is a versatile and clean energy carrier with the immense potential to decarbonize various sectors, including transportation, industry, and power generation. However, the application of effective hydrogen storage technologies is critical to enabling the widespread adoption and utilization of hydrogen as an energy source. The importance of hydrogen storage cannot be overstated, as it directly impacts the efficiency, safety, and practicality of hydrogen-based applications. Advances in hydrogen storage materials are pivotal to achieving a high storage capacity, rapid refueling, and minimal energy loss during storage and retrieval processes. Materials play a central role in hydrogen storage, influencing storage capacity, kinetics, and thermodynamics. Various materials, such as metal hydrides, porous materials (e.g., metal-organic frameworks, porous carbons), chemical hydrides, and complex hydrides, have been investigated for hydrogen storage due to their unique properties and potential applications. Density functional theory (DFT) has emerged as a powerful tool for understanding the interactions between hydrogen molecules and storage materials at the atomic and molecular levels. DFT calculations provide insights into the thermodynamics and kinetics of hydrogen adsorption, desorption, and diffusion processes, guiding the design and optimization of novel hydrogen storage materials. The Special Issue will focus on recent advances in hydrogen storage materials and DFT-based methodologies, addressing fundamental aspects and practical applications.

The topics of interest for this Special Issue include the following:

• Novel hydrogen storage materials: metal hydrides, porous materials, chemical and complex hydrides;
• Design, synthesis, and characterization of advanced hydrogen storage materials;
• DFT studies of hydrogen adsorption, diffusion, and desorption on storage materials;
• Kinetics and thermodynamics of hydrogen storage reactions;
• Strategies to enhance hydrogen storage capacity, kinetics, and reversibility;
• Materials engineering for improving hydrogen storage performance under practical conditions;
• Experimental and theoretical approaches to overcome challenges in hydrogen storage.

We invite researchers, scientists, and engineers to contribute original research articles, reviews, and perspectives that showcase innovative approaches and significant advancements in the field of hydrogen storage materials and DFT-based studies. This Special Issue aims to accelerate progress towards efficient and practical hydrogen storage solutions, facilitating the transition to a hydrogen-based economy.

Dr. Mohamed Louzazni
Dr. Tariq Kamal
Dr. Emanuel Philipe Pereira Soares Ramos
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 100 words) can be sent to the Editorial Office for announcement on this website.

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 1000 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.

• hydrogen storage
• hydrogen adsorption, diffusion, and desorption
• DFT studies
• kinetics and thermodynamics