Table 4 Binding energy of CO2 with GO/copolymer composite (ΔECO2), in kJ·mol−1. Distance between CO2 and the composite (D), in Å. C=O bond length (Ri), in Å, and O=C=O angle (α), in degrees, of CO2 molecule. Interaction energy between GO and the copolymer (ΔEint), in kJ·mol−1.
AEMH | GMA | NaSS | HEMA | |
|---|---|---|---|---|
ΔECO2 | − 19.3 | − 54.0 | − 23.1 | − 17.0 |
D | 2.470 | 1.920 | 2.402 | 2.700 |
R1 | 1.171 | 1.176 | 1.165 | 1.165 |
R2 | 1.160 | 1.158 | 1.165 | 1.165 |
α | 175.5 | 176.7 | 176.1 | 177.6 |
ΔEint | − 172.2 | − 137.7 | − 224.8 | − 115.7 |