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. 2024 Apr 6;9(15):17541–17550. doi: 10.1021/acsomega.4c00587

Table 3. Adsorption Energies (Eads) of the Adsorption Configurations, and the Mulliken Charges (Q) Transferred between the CO2 Molecules and the Adsorbing Materials.

  Eads (kcal/mol) Q (e) O–C–O bond angles (°)
MCER –8.13 0.001 176.5
D001 –7.49 –0.001 175.9
MCER-DEA –17.59 0.104 149.1
D001-PEI –18.64 0.235 148.2