Integrating density functional theory into reductive dechlorination research

Chlorinated organics have been frequently detected in groundwaters, threatening the quality of drinking water supplies worldwide. A promising method for groundwater remediation involves reductive dechlorination (RD), in which chlorine atoms are sequentially removed and substituted by hydrogen, producing less harmful byproducts. In this paper, for the first time, RD research is reviewed in light of the growing incorporation of density functional theory (DFT) as a research tool. DFT has been used to uncover a variety of reaction properties for a range of relevant groundwater pollutants, including 1,2,3-trichloropropane, hexachlorobenzene, and various dioxins. DFT models have revealed the role of surface interactions in driving the kinetics of catalytically driven RD. Mechanisms involved with biologically mediated RD have also been elucidated with insights gleaned from DFT. Issues and challenges for future research are also discussed.

Automated summary

Chlorinated organics are commonly detected in groundwater, posing a threat to the quality of drinking water worldwide. Reductive dechlorination (RD), which involves the sequential removal and substitution of chlorine atoms with hydrogen to generate less harmful byproducts, offers a promising method for groundwater remediation. This paper reviews the research on RD with the growing use of density functional theory (DFT) as a research tool. DFT has been utilized to investigate reaction properties of various relevant groundwater pollutants, uncovering the role of surface interactions and providing insights into biologically mediated RD.