Advanced materials for hydrogen storage and production have been in dramatic development during recent years. Advanced materials act as an important role in many systems, including electrocatalytic hydrogen evolution reactions, photocatalytic hydrogen production, hydrogen storage in metal hydrides, and hydrogen detection. The development of advanced materials has been the key research topic in the field of energy, chemical engineering, material science, catalysis, and physical chemistry.

Despite the rational design and great progress in the experimental synthesis of energy storage materials, there is still a huge challenge due to the highly complicated reaction system, the indescribable evolution of material structure, the variety of reaction selectivity, and the puzzling reaction mechanisms.

The aim of this Special Issue is to cover the state-of-the-art studies on advanced materials for hydrogen storage and production in the view of experimental synthesis and computational design. We welcome original research and review articles.

Potential topics include but are not limited to the following:

• Theoretical and experimental studies on the hydrogen binding mechanism, storage capacity, and dehydrogenation kinetics in hydrogen storage materials
• Design of effective thermal catalysts, electrocatalysts, and photocatalysts for effective hydrogen production
• Revealing the mechanism of ionic migration at the molecular and atomic level in hydrogen storage materials
• Structure-property relationship in hydrogen storage materials, especially for adsorption, desorption, and electronic structure
• Machine learning assisted development of novel hydrogen storage materials