Pyrolysis and carbonization of polyvinyl chloride under electric field: A computational study

Comparison of dynamic energy with and without electric field (electric field strength=0.005a.u.). Energy values are in kJ/mol. [Display omitted] •Increase of C-Cl bond energy under electric field was explained by orbital analysis.•Pyrolysis process of PVC under strong electric field was simulated by Gaussian software.•The effects of N− and O− on conjugated olefins were compared by charge analysis. In this article, the thermal decomposition mechanism of polyvinyl chloride (PVC) model compounds under electric field have been investigated by employing density functional theory method in order to explore the effect and mechanism of PVC pyrolysis and carbonization under the action of electric field. By adding electric field into several possible pyrolysis pathways, the thermodynamic and kinetic parameters were calculated. The results show that the strong electric field can enhance the bond dissociation energies of PVC， can prevent the cyclization and aromatization of PVC and increase the carbon residue rate of the product.