@article {TAO2020125186,
	title = {In-situ construction of Co(OH)2 nanoparticles decorated urchin-like WO3 for highly efficient degradation of sulfachloropyridazine via peroxymonosulfate activation: Intermediates and DFT calculation},
	journal = {Chemical Engineering Journal},
	volume = {395},
	year = {2020},
	pages = {125186},
	abstract = {Sulfachloropyridazine (SCP) was commonly used as a broad-spectrum sulfonamide antibiotic and hard to be removed through traditional sewage treatment process. In this study, we developed a simple and controllable strategy to realize in-situ construction of Co(OH)2 nanoparticles decorated urchin-like WO3 (Co(OH)2/WO3), which could efficiently remove SCP through peroxymonosulfate (PMS) activation. Some tiny nanoparticles of Co(OH)2 decorated on the spines/nanorods or surfaces of urchin-like WO3 by transmission electron microscopy (TEM) analysis. The obtained 10~wt\% Co(OH)2/WO3 realized completely removal of SCP (degradation efficiency 100\%) with a high reaction rate constant (k1) of 0.88~min-1 within 3~min at optimal pH 7. That was because the urchin-like WO3 with numerous adsorption functional groups on its surface (e.g., W~=~O and {\textendash}OH bonds) could adsorb the Co2+ easily to form CoOH+, which was perceived the rate-limiting step for PMS activation and generating radicals. Radical quenching experiments indicated that SO4{\textbullet}- played a more significant role than HO{\textbullet} radicals. Density functional theory (DFT) calculation revealed that the atoms of SCP with high Fukui index (f-) were active sites, which preferred to be attacked by the electrophilic SO4{\textbullet}- and HO{\textbullet} radicals. The toxicity of the intermediates by SCP degradation was evaluated by quantitative structure{\textendash}activity relationship (QSAR) prediction through Toxicity Estimation Software Tool (T.E.S.T.). The possible degradation pathway and catalytic mechanism for SCP removal were proposed. Considering the good catalytic properties of Co(OH)2/WO3-PMS, the material will show great application potential in the removal of emerging contaminants in water.},
	keywords = {Co(OH)/WO, DFT calculation, Intermediates, Peroxymonosulfate (PMS), Sulfachloropyridazine},
	issn = {1385-8947},
	doi = {https://doi.org/10.1016/j.cej.2020.125186},
	url = {http://www.sciencedirect.com/science/article/pii/S1385894720311785},
	author = {Xi Tao and Poyueh Pan and Taobo Huang and Long Chen and Ji, Haodong and Juanjuan Qi and Fengbin Sun and Liu, Wen}
}
