The Globe's frightening pace of unfavourable environmental effects is a direct outcome of the increasing dependency on fossil fuels, which depletes energy supplies and drives the world in the opposite direction. One of the most viable options in this situation is hydrogen fuel. In any case, effective hydrogen storage materials are the only thing standing between us and the widespread use of hydrogen energy. Pyridine−Lithium+ (1:1) Complex is a known substance in the finding of potential hydrogen storage materials. Here, we employed density functional theory (DFT) to investigate the stability and hydrogen storage characteristics of pyridine-Li building blocks and also justify how much efficient with compared to Pyridine−Lithium+ (1:1) Complex. There are two isomers of the pyridine-Li complex that differ only in the position of the Li metal. Both side-on and on-top pyridine-Li building blocks can accommodate up to 5 and 4 H2 molecules, respectively. The average adsorption energy (Eads) is between 0.07 and 0.17 eV/H2, which is consistent with H2 molecules being quasi-molecularly bound to the metal surface. Gravimetric wt % for pyridine-Li@5H2 and pyridine-above Li@4H2 is very good (11.2 and 9.2 respectively) in comparison to the hydrogen trapping ability of the Pyridine−Lithium+ (1:1) complex reported earlier as well as the target set by US-DOE. The interaction between Li metal and adsorbed H2 molecules is mainly due to the charge transfer which is supported by the average delocalization correction energy. Topological analysis shows that most of the bonds between the Li metal and the trapped H2 molecules are non-covalent in nature. In presence of an electron-withdrawing group on the para position H2 adsorbing efficiency will be increased. This is one of the most impressive findings in this regard.