Table 3 Comparisons of the potential energies and rate constants of the reactions.
From: Conversion of methane to benzene in CVI by density functional theory study
Product | Reactions | Type | k | Main reaction |
|---|---|---|---|---|
CH3 | CH4 + H → CH3 + H2 | exothermic | 1.46 × 10−11 | CH4 → CH3 + H |
CH4 → CH3 + H | endothermic | 5.00 × 10−21 | ||
C2H6 | CH3 + CH4 → C2H6 + H | endothermic | 1.38 × 10−20 | CH3 + CH3 → C2H6 |
CH3 + CH3 → C2H6 | exothermic | 3.04 × 10−11 | ||
C2H5 | C2H6 + H → C2H5 + H2 | exothermic | 7.45 × 10−11 | C2H6 → C2H5 + H |
C2H6 → C2H5 + H | endothermic | 13.70 | ||
C2H4 | C2H6 → C2H4 + H2 | endothermic | 5.82 × 10−6 | C2H5 → C2H4 + H |
C2H5 → C2H4 + H | endothermic | 1.78 × 107 | ||
C2H5 + H → C2H4a + H2 | exothermic | 3.01 × 10−12 | ||
C2H3 | C2H4 + H → C2H3 + H2 | endothermic | 1.17 × 10−11 | C2H4a → C2H3 + H |
C2H4a → C2H3 + H | endothermic | 0.13 | ||
C2H2 | C2H3 → C2H2 + H | endothermic | 3.68 × 107 | C2H3 → C2H2 + H |
C2H3 + H → C2H2 + H2 | exothermic | 2.01 × 10−11 | ||
C4H7 | C2H3 + C2H4 → C4H7 | exothermic | 1.38 × 10−12 | C2H3 + C2H4 → C4H7 |
C4H6 | C2H2 + C2H4 → C4H6 | exothermic | 4.30 × 10−22 | C4H7 → C4H6 + H |
C4H7 → C4H6 + H | endothermic | 5.45 × 107 | ||
C2H3 + C2H3 → C4H6 | exothermic | 9.50 × 10−11 | ||
C4H5 | C4H6 + H → C4H5 + H2 | endothermic | 2.10 × 10−12 | C4H6 → C4H5 + H |
C2H2 + C2H3 → C4H5 | exothermic | 7.68 × 10−10 | ||
C4H6 → C4H5 + H | endothermic | 1.04 | ||
C4H4 | C4H5 → C4H4a + H | endothermic | 7.61 × 107 | C4H5 → C4H4a + H |
C4H3 | C4H4a + H → C4H3 + H2 | endothermic | 1.76 × 10−12 | C4H4a + H → C4H3 + H2 |
C2H2 + C2H2 → C4H3 + H | endothermic | 1.60 × 10−24 | ||
C4H2 | C4H3 → C4H2 + H | endothermic | 7.04 × 107 | C4H3 → C4H2 + H |
