Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study

Abstract

Abstract In recent times, the use of nano-materials as detectors and sensors for various environmental systems is constantly being explored; however, the detection limit of most analytical instruments remains below the mark of 100 % efficiency. As a result, the efficacy of Zn 12 O 12 , Si dop Zn 12 O 12 , Ge dop Zn 12 O 12 , Sn dop Zn 12 O 12 and Pb dop Zn 12 O 12 nanostructured materials is examined in this work to detect 2,2,4,4,5-pentabromodiphenylether (dbph). Density functional theory (DFT) utilizing the ωB97XD/def2svp method was employed to investigate the sensor properties and adsorption potency of the nano-materials under consideration. Interestingly, dbph@Zn 12 O 12 emerged the best candidate for the efficient sensing of dbph with highest adsorption energy and minimal adsorption distance of −0.0554 kJ/mol and 2.8324 Å respectively. In the same vein, dbph@Zn 12 O 12 was shown to have the greatest stability, conductivity and least reactivity with energy gap value of 8.3299 eV for the adsorption of dbph. More so, the predominance of strong electrostatic bonds in the chemical interactions of the electrons in the QTAIM analysis follows the order; dbph@Zn 12 O 12 > dbph@Sn dop Zn 12 O 12 > dbph@Pb dop Zn 12 O 12 > dbph@Ge dop Zn 12 O 12 > dbph@Si dop Zn 12 O 12 . It follows from the data obtained herein that dbph@Zn 12 O 12 complex is the most stable and energetically favorable for the adsorption of dbph. This showed that Zn12O12 is a potential nanomaterial for detecting the presence of dbph compared to the studied nanomaterials.