▎ 摘　　要

The emergence of nanostructures with tunable chemical properties has triggered a great deal of interests in exploring their potential capabilities in adsorption processes. In this study, density functional theory (DFT) based calculations have been carried out to investigate the capability of three different hexagonal sheets namely: graphene and its defected form, h-BN and C-doped h-BN in the adsorption of atrazine molecule. These structures have been subjected to various analysis including molecular orbital interactions and energy calculations to unveil their affinity towards atrazine molecule and to understand the types as well as magnitude of their in-teractions with the guest molecule. The obtained results based on the adsorption energies and rotational as well as the translational energy barriers reveled that despite the existence of strong physical interactions between the involved fragments, however the mobility of adsorbed atrazine is strongly affected by the relatively low translational and rotational energy barriers for graphene monolayers while the polar bonds in hexagonal boron -nitride help in limiting the movement of atrazine. The nature of interactions between the involved molecules has also been taken into consideration and it was found that dispersion interactions play the main role in stabilizing the atrazine above the substrates. In addition, electrostatic attractions have also been found between the elec-tronegative atoms of atrazine and electropositive boron atoms of boron-nitride. This favorable interaction fur-ther augments the stabilization of atrazine through compensating for the repulsive interactions between the highly localized electrons of N in the boron-nitride and the ring of atrazine.