Adsorption of diazinon and hinosan molecules on the iron-doped boron nitride nanotubes surface in gas phase and aqueous solution: A computational study

•Fe doping on boron nitride nanotubes increases their chemical reactivity.•The vdW interactions have a remarkable contribution of total adsorption energies.•FeNBNNTs is better adsorbent for adsorbing mentioned OPs especially hinosan.•Results can be helpful for planning an efficient nanofilter to remove OP pollutants. In this study, the geometric structures and electronic properties of two widely used organophosphorus pesticides, diazinon and hinosan, boron nitride nanotubes (BNNTs) and Fe doped boron nitride nanotubes (FeBNNTs) as adsorbents of these pesticides are studied by density functional theory calculation as well as dispersion correction by Grimme method. The results show that Fe doping in boron nitride nanotubes structures increases the potency of nanotubes to adsorb mentioned pesticides, especially when Fe atom located instead of N atom. Comparing the adsorption energies of diazinon on FeBNNTs with ones for hinosan demonstrate that the adsorption of hinosan is energetically more favorable by FeBNNTs. Assessment of adsorption energies in aqueous solution confirmed significant decrease in their values compared to ones in gaseous phase. However, the adsorption of diazinon and hinosan on both BNNTs and FeBNNTs are exothermic. So, BNNTs and FeBNNTs may be promising candidates as appropriate adsorbents for adsorbing diazinon and hinosan. Also, the results of calculations have revealed that van der Waals interaction energies are remarkably large in adsorption of diazinon and hinosan on all boron nitride nanotubes.