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.

Original languageEnglish
Title of host publication4th International Seminar on Chemistry
EditorsYuly Kusumawati, Adi Setyo Purnomo
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735441002
Publication statusPublished - 24 Jun 2021
Event4th International Seminar on Chemistry, ISoC 2021 - Surabaya, Indonesia
Duration: 7 Oct 20208 Oct 2020

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Conference4th International Seminar on Chemistry, ISoC 2021


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