داود فرمان زاده

tIn this study, the geometric structures and electronic properties of two widely used organophosphoruspesticides, 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 wellas dispersion correction by Grimme method. The results show that Fe doping in boron nitride nanotubesstructures increases the potency of nanotubes to adsorb mentioned pesticides, especially when Fe atomlocated instead of N atom. Comparing the adsorption energies of diazinon on FeBNNTs with ones forhinosan demonstrate that the adsorption of hinosan is energetically more favorable by FeBNNTs. Assess-ment of adsorption energies in aqueous solution confirmed significant decrease in their values comparedto ones in gaseous phase. However, the adsorption of diazinon and hinosan on both BNNTs and FeBN-NTs are exothermic. So, BNNTs and FeBNNTs may be promising candidates as appropriate adsorbentsfor adsorbing diazinon and hinosan. Also, the results of calculations have revealed that van der Waalsinteraction energies are remarkably large in adsorption of diazinon and hinosan on all boron nitridenanotubes.