Dehydrochlorination of PCDDs on SWCN-Supported Ni(10) and Ni(13) Clusters, a DFT Study

Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity for animals and, particularly, for humans. Given that the most common method to destroy these compounds is by high-temperature combustion, finding other routes to render them less toxic is of paramount importance. Taking advantage of the physisorption properties of nanotubes, we studied the reactions of atomic hydrogen on physisorbed PCDDs using DFT; likewise, we investigated the reaction of molecular hydrogen on PCDDs aided by Ni(10) and Ni(13) clusters adsorbed on single-wall carbon nanotubes. Because dihydrogen is an easily accessible reactant, we found these reactions to be quite relevant as dehydrohalogenation methods to address PCDD toxicity.