Mechanistic And Computational Studies Of Pcb 151 Dechlorination By Zero Valent Magnesium For Field Remediation Optimization

Keywords

Activation energy; Dechlorination; Magnesium; Mechanistic modeling; Polychlorinated biphenyl

Abstract

Polychlorinated biphenyls (PCBs) are banned in the U.S. but are persistent in the environment; current regulations provide an urgent need to remediate PCBs in a cost-effective way. In prior work, a novel method of degradation of PCBs via hydrodehalogenation with ball milled zero-valent magnesium and activated carbon showed promising results even with water present in the system. In this research, a detailed study of the byproducts formed in the dechlorination process for PCB 151 (used as an example of hexa-chlorinated PCB) and a study of the mechanism involved in this reaction via density functional theory (DFT) computations are presented. It was demonstrated that these reactions are exothermic and involved two transition states, the formation of the ionic transition state being the rate limiting step of the reaction. The torsion angle of the PCB congeners was also shown to be an extremely important factor to be able to use activated carbon as part of the remediation process.

Publication Date

1-1-2017

Publication Title

Journal of Hazardous Materials

Volume

337

Number of Pages

55-61

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.jhazmat.2017.04.057

Socpus ID

85019123949 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85019123949

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