The efficacy of different conceptual density functional theory based reactivity descriptors and nucleus independent chemical shift in analyzing the hydrogen trapping potential of a wide variety of systems is reviewed in this chapter. The influence of aromaticity on the stability/reactivity of hydrogen storage material as well as structural and bonding aspects of those materials are explored. Charges on the different active sites in a molecule play a crucial role in their hydrogen-trapping ability. Temperature−pressure diagrams highlighting the ΔG<0 region to identify the region of the thermodynamically favorable hydrogen adsorption process are given. The applied electric field also improves the hydrogen-binding capability.