Poly (vinyl chloride) (PVC) plastic represents an indelible fraction of electronic devices. Among various treatment methods, co-pyrolysis of PVC with metal oxides, particularly (iron oxide), constitutes an appropriate disposal technique from the point view of enviromnental safeguard or energy recovery. It has been found that Fe20 3 nanoparticles absorb and dissociate HCI molecules and form a cluster-molecule adduct with a small activation barrier of 10.6 kcal mor1 • Theoretical aspect of adsorption behaviors ofHCI over Fe20 3 cluster agree relatively well with recent experimental studies: underlying formation of iron chlorides during interaction of HCI and iron oxides [I].
This contribution provides a systematic theoretical kinetic study of the initial interplay of hematite nanopatiicles with chlorine-bearing compounds (namely as hydrogen chloride, chloroethene, 1- chloro-1-propene, chloroethane, 2-chloropropane, chlorobenzene and 2-chlorophenol) that are released from the degradation of PVC. A detailed kinetic analysis points out that, subsequent addition of HCl to Fe(Cl)-O(H) structures leads to convert Fe20 3 into oxychlorines and iron chlorides. Then, elimination of HzO molecule proceeds via an intramolecular hydrogen transfer. The analyses of the transition structures indicate that, there are two possible pathways to operate in the reaction of chlorinated alkanes and alkenes with a-Fe20 3 clusters, i.e., direct elimination and dissociative addition. These two pathways assume competing significance in formation of acetylene from vinyl chloride. Results from this study should be instrumental to understand on a precise molecular basis fixation of halogens on transitional metal oxides; a viable recycling options for polymeric materials laden with halogenated constituents.
عدي حميد احمد | Oday Hameed Ahmed | 1034