Computational study of methylene blue on nickel doped ZnO cluster

Anindika, Garcelina R.; Ivansyah, Atthar Luqman; Juwono, Hendro; Kusumawati, Yuly

doi:10.1063/5.0051752

Cited by 2 publications

(4 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Figure 4 shows that the HOMO is located in the oxygen position while the LUMO is located in the zinc position. This result is in agreement with a previous study [21]. HOMO describes an electron donor that shows the ability to donate electrons, while LUMO is an electron acceptor demonstrating the ability to acquire an electron.…”

Section: Electronic Properties Of the Zno And Ni-doped Znosupporting

confidence: 93%

See 1 more Smart Citation

Theoretical study of nickel-doped zinc oxide interaction with methylene blue and methyl orange using DFT methods

Anindika

Ivansyah

Kusumawati

2022

Mater. Res. Express

Self Cite

View full text Add to dashboard Cite

In this research, the adsorption of methylene blue (MB) and methyl orange (MO) on ZnO and nickel-doped ZnO (Ni-ZnO) clusters was investigated through the density functional theory (DFT). The study included the interaction with ionized MB, neutral MB, ionized MO and neutral MO. In the case of Ni-doped ZnO, the two probabilities of nickel multiplicities (1 and 3) have been included in the investigation. The interaction between water and ZnO cluster as well as water with Ni-ZnO multiplicity 1 and multiplicity 3 was also studied. The results showed that nickel doping can decrease the bandgap 25.38% which is promising to shift the UV source to the visible range in the photocatalytic process. For photocatalyst application it will bring the more benefit because it requires the lower energy. Moreover, the nickel doped induce the dye adsorp stronger when the dye attached to dircetly the zinc ion. This guide to design the N-doped ZnO photocatalyst with no nickel atoms on the surface of the photocatalyst.

show abstract

Section: Electronic Properties Of the Zno And Ni-doped Znosupporting

confidence: 93%

“…The adsorption interactions among MB and MO with ZnO and Ni-ZnO clusters were studied using a computational approach. This approach is separated into three steps that were used in previous research [21,22]. First, make a model of the structure to be studied.…”

Section: Methodsmentioning

confidence: 99%

Theoretical study of nickel-doped zinc oxide interaction with methylene blue and methyl orange using DFT methods

Anindika

Ivansyah

Kusumawati

2022

Mater. Res. Express

Self Cite

View full text Add to dashboard Cite

show abstract

“…Thus, the fast recombination of photogenerated electrons and holes is reduced, and the photocatalytic performance will be improved efficiently. Oktavianti et al 264 2.5 Parameters effecting the photocatalytic degradation 2.5.1 Effect of pH. The pH of the reaction in the photocatalysis process signicantly affects the photodegradation rate of pollutants.…”

Section: Cu 2 O Photocatalystmentioning

confidence: 99%

“…Thus, the fast recombination of photogenerated electrons and holes is reduced, and the photocatalytic performance will be improved efficiently. Oktavianti et al 264 also used the DFT method to study the adsorption of methylene blue dye on Ni-doped ZnO clusters. They investigated the adsorption interaction between methylene blue dye and pure ZnO or Ni-doped ZnO in terms of bond length, energy gap, adsorption energy, and Mulliken charge transfer to evaluate the adsorption of ZnO or Ni-doped ZnO toward methylene blue dye.…”

Section: Metal Oxide Nanoparticlesmentioning

confidence: 99%