Computational study of methylene blue on nickel doped ZnO cluster

Abstract

In this research, a nickel (Ni) doped ZnO cluster was used to evaluate the adsorption interactions of methylene blue (MB). They have been studied through DFT calculation using the ORCA program. The adsorption interaction between MB and ZnO or Ni-doped ZnO has been investigated in terms of energy gap (Eg), bond length, Mulliken charge transfer, and adsorption energy (Eads) to examine the adsorption of ZnO or Ni-doped ZnO towards MB. It was found that Ni-doped Zn12O12 was less favorable to adsorb MB and water than Zn12O12, thus the optimization amount of nickel doped into ZnO was required during the experiment.