Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach

Selective, reversible and tailored adsorption of CO2 from gas mixture is always demanded to control global warming. We for the first time used P-decorated C24N24 fullerene for selective separation of CO2 from N-2/CO2 mixture in the presence of an electric field by using density functional theory methods. The computed geometrical parameters evince that the binding distances and bond angles (O=C=O) are remarkably reduced in electric field and that transformed the physisorption to chemisorption by increasing the field from 0.012 to 0.013 au. The adsorption/desorption of CO2 over the substrate can be easily controlled by switching on and off the electric field. This study reveals that P@C24N24 is a selective adsorbent of CO2 from N-2/CO2 mixture and will help the future synthesis of selective, controllable and regenerable adsorbent for the CO2 separation from gas mixture in presence of electric field. (C) 2020 Elsevier Inc. All rights reserved.