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.

From: Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture

 

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