Alkali metal doped ZnO nanoclusters for methylene blue photodegradation: Computational studies

Abstract

Several alkali metalss (AM) are doped into ZnO nanoclusters (Zn12O12 NCs) has been studied in geometry optimization, energy and electronic properties by using density functional theory (DFT). It has been proven that adding alkali metal is an effective way to decrease energy gap to 0.985. The minimum energy gap of HOMO-LUMO is Rb-doped ZnO, and the energy gap is 3.040 eV. The Rb-doped Zn12O12 NCs was then tested on MB dye to obtain adsorption energy (Eads). The Eads of -224.7 kcal / mol are obtained from calculations using DFT. The results show the AM doped ZnONCs is a promising application materials in the MB photodegradation.