Comparison of trichloroethylene dechlorination in seawater by sulfidated nanoscale zero-valent iron particles prepared by two methods

The organochlorine contaminants in wastewater can be degraded by using sulfidated nanoscale zero-valent iron. However, the specific role of S dopants and the underlying degradation mechanism are largely unknown. In this study, we applied ab initio molecular dynamics and density functional theory to investigate the remediation mechanism of two chlorinated organic compounds, cis-dichloroethene and tetrachloroethene, focusing on the role of sulfur dopant coverage on the nZVI surface, represented by a stepped Fe(211) facet, and compare it to a flat (110) surface. Our results revealed that low S coverage facilitates the dissociation of the contaminants due to stronger interaction with the iron surface. Conversely, high S coverage initially hinders dissociation but promotes adsorption of the contaminants for later dissociation, suggesting a potential benefit for remediation. By comparing with the water molecule adsorption energies, we demonstrate that S doping enhances selectivity towards these contaminants only at high S coverage. Our theoretical findings, therefore, highlight the importance of optimizing S coverage for effective wastewater treatment using sulfidated nanoscale zero-valent iron.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Comparison of trichloroethylene dechlorination in seawater by sulfidated nanoscale zero-valent iron particles prepared by two methods

Cited by 3 publications

References 41 publications

Modulation of Fe0-FexSy heterostructure by sulfurization constitutes an electron transfer channel for efficient triclosan degradation

Modulation of Fe0-FexSy heterostructure by sulfurization constitutes an electron transfer channel for efficient triclosan degradation

Granular activated carbon supported polyethylene glycol modified nano-zero-valent iron immobilized microbial removal of 2,4-dichlorophenol in water

A theoretical investigation on sulfidated nanoscale zero valent iron for removal of cis-DCE and PCE

Contact Info

Product

Resources

About