  In this chapter, the physisorption of hydrogen molecules in porous materials
as possible hydrogen storage systems has been reviewed. Owing to the weak
interaction between H2 molecules and the adsorbent, high storage capacities are
typically reached only at cryogenic temperature. Different classes of porous
materials possessing different structure and composition have been designed for
hydrogen storage applications using computational methods and especially with
the aid of DFT methods. The adsorption energies for hydrogen in different
porous materials have been increases by the doping of light weight alkali and
alkali earth metals. Ab initio molecular dynamics has been carried out to know
the stability of the newly functionalized materials. GCMC methods have been
employed to know the gravimetric and volumetric uptake percentage of the newly
functionalized materials. Therefore, the combined approach provides a better
understanding and designing new materials to operate at near room temperature
for the reversible hydrogen storage application.
