DFT perspective of hydrogen storage on porous materials

Hydrogen has been identified as an important future energy form due to its clean burning nature. However, to date no materials have been found to store hydrogen reversibly at ambient conditions. Recently, efforts have been made to find suitable materials that can store hydrogen by physiosorption mechanisms. Porous materials provide the ability for hydrogen to be adsorbed into pores in processes that are reversible under low temperature and high pressure. Efforts are underway experimentally and theoretically to modify their physical nature to use them in ambient temperature and pressure. This chapter reviews different approaches theoretically made to realize a hydrogen storage material. We then focus on the three main families of materials with porosity: purely organic materials, covalent organic frameworks (COFs) and the metal-organic frameworks (MOFs). Finally, we conclude with a brief overview of the most recent approaches for the future development of these materials.