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

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.

Automated summary

The thermal decomposition mechanism of polyvinyl chloride (PVC) model compounds under an electric field was investigated using density functional theory. The results show that a strong electric field can enhance the bond dissociation energies of PVC, prevent cyclization and aromatization, and increase the carbon residue rate of the product.