Table 2 Kinetic parameters for elementary reactions without transition states among the reactions of C1–C6. Values of k (T) are taken from the literatures.
From: Conversion of methane to benzene in CVI by density functional theory study
Reaction | k (T) | References |
|---|---|---|
C1–C2 | ||
CH4 → CH3 + H | k (1400 K) = 5.00 × 10−21 | |
CH3 + CH3 → C2H6 | k (1400 K) = 3.04 × 10−11 | |
C2H6 → C2H5 + H | k (1400 K) = 13.70 | |
C2H5 + H → C2H4a + H2 | k (1400 K) = 3.01 × 10−12 | |
C2H4a → C2H3 + H | k (1400 K) = 0.13 | |
C2H3 + H → C2H2 + H2 | k (1400 K) = 2.01 × 10−11 | |
C2–C4 | ||
C2H3 + C2H3 → C4H6 | k (298 K) = 9.50 × 10−11 | |
C4H6 → C4H5 + H | k (1400 K) = 1.04 | |
C2H2 + C2H2 → C4H3 + H | k (1200 K) = 1.60 × 10−24 | |
C4–C6 | ||
C2H2 + C4H5 → C6H7a | k (1400 K) = 1.31 × 10−14 | |
C2H3 + C4H5 → C6H8a | k (1400 K) = 1.39 × 10−11 | |
C4H3 + C2H2 → C6H5a | k (1400 K) = 3.20 × 10−14 | |
C6H5 + H → C6H6d | k (1400 K) = 2.05 × 10−10 | |
