<p>Stability is shown by higher hardness and ionization potential. Electrophilicity and chemical potential further define reactivity and possible uses in material design. Non-covalent interactions on the designed Fe (0 0 1) plane surface were studied, considering 7 compounds of heterocyclic ligands, 1d, 1d, 3b, 4c, 5b, 6d, and 7a. The geometrical adsorption systems were evaluated for optimum adsorption behavior. The active sites estimated best interaction with distances between H atoms and Fe surface ranged between 1.362 Å and 3.081Å. Electronic band structure (EBS) and partial density of states (PDOS) were performed to describe the electronic contribution during adsorption. The molecular dynamic simulation was utilized to predict the more stable adsorption system based on the temperature variation at 2000 ps (2 ns). The adsorption locator annealing module described the best interacted designed system about adsorption energy value (E_ads.), where 2d and 7a compounds exported the optimum interaction behavior with E_ads. Equals -370.163 kcal/mol, and -295.261 kcal/mol.</p>