Effect of ZnO-based nanophotocatalyst on degradation of aniline
- 22 February 2021
- journal article
- research article
- Published by Springer Science and Business Media LLC in Journal of Molecular Modeling
- Vol. 27 (3), 1-14
- https://doi.org/10.1007/s00894-021-04710-7
Abstract
In this research, a zinc oxide/copper oxide/graphene oxide (ZnO/CuO/GO) nanophotocatalyst was synthesized for photodegradation of aniline as a pollutant, upon exposure to ultraviolet light (UV). Three variables including initial aniline concentration, the nanophotocatalyst dosage, and pH were designed. The statistical test and optimal conditions were determined. The consequences specified that the optimum values of pH, initial aniline concentration, the dosage of nanophotocatalyst, and the reaction time were 6, 150 ppm, 1 g/L, and 3 h, respectively. The obtained results revealed that the photodegradation of aniline was enhanced with doping zinc oxide and CuO on the graphene oxide. Under optimal conditions, 97% photodegradation of aniline was observed. The mechanism of aniline degradation with nanophotocatalyst was evaluated by molecular dynamic (MD) graphs. The interactions between nanophotocatalysts and aniline were considered by energy, density graph.Keywords
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