Fig. 4: DFT calculation results on relative energy and structure changes, energy barriers and Wiberg bond order of C–C bond (the red letters) for the two reaction processes. | Nature Communications

Fig. 4: DFT calculation results on relative energy and structure changes, energy barriers and Wiberg bond order of C–C bond (the red letters) for the two reaction processes.

From: Mechanistic exploration of polytetrafluoroethylene thermal plasma gasification through multiscale simulation coupled with experimental validation

Fig. 4

A The pyrolysis of C8F18, B the oxidation of C6F13⋅ and release of ⋅CF2O2 from C6F13OO⋅. calculated by DFT. The color codes for the atoms are red: C, violet: F, yellow: O. represents the energy barrier in standard state (298.15 K, 1 atm). *Indicates the transition state. r represents the energy and enthalpic barrier in reaction state (3300 K, 1 atm). The energies are expressed in units of kilocalories per mole.

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