Models

${\text{E}}_{\text{ads}}\left(\text{eV}\right)$

$\Delta \text{G}\left(\text{eV}\right)$

${\text{d}}_{\text{C}-\text{O}}$ (Å)

O-C-O angles

3Mn-C₂N

−1.27

−0.63

1.42/1.31

110.58˚

3Mo-C₂N

−2.97

−2.33

1.37/1.37

115.68˚

3Ru-C₂N

−1.59

−0.93

1.20/1.41

128.80˚

3Ti-C₂N

−3.73

−3.10

1.41/1.41

108.97˚