Predicting the degradation potential of Acid blue 113 by different oxidants using quantum chemical analysis
In this work, quantum chemical analysis was used to predict the degradation potential of a recalcitrant dye, Acid blue 113, by hydrogen peroxide, ozone, hydroxyl radical and sulfate radical. Geometry optimization and frequency calculations were performed at ‘Hartree Fock’, ‘Becke, 3-parameter, Lee–Y...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-09-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844019360566 |