Table 1 Gibbs energy barrier for H2 (ΔGH), and CO2 activation (ΔGC), All values are in eV.

From: Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation

Clusters

B12N12

Al12N12

B12P12

Al12P12

Be12O12

Mg12O12

LiB12N12

NaB12N12

AlB11N12

GaB11N12

1.19

0.61

0.74

1.25

1.04

0.31

0.99

0.90

0.76

0.83

1.27

0.68

1.06

1.46

1.33

0.73

1.09

0.92

0.84

0.94

0.56

0.12

1.11

0.61

0.44

0.04

0.56

0.50

0.39

0.46

0.51

0.11

1.06

0.63

0.47

0.03

0.33

0.26

0.36

0.43

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