Table 2 Binding energy of CO2 with functional monomers (ΔECO2), in kJ·mol−1. Distance between CO2 and the monomers (D), in Å. C=O bond length (Ri), in Å, and O=C=O angle (α), in degrees, of CO2 molecule.

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

 

Am

AEMH

BS

GMA

HEMA

MClA

NaSS

ΔECO2

− 16.1

− 7.2

− 5.5

− 10.7

− 12.7

− 5.5

− 29.1

D

2.241

2.934

3.328

3.111

3.037

3.292

3.072

R1

1.169

1.172

1.164

1.163

1.166

1.166

1.174

R2

1.161

1.158

1.166

1.166

1.164

1.164

1.156

α

176.3

176.0

179.0

178.5

177.5

179.0

176.2

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