Selective adsorption of CO from gas mixture by P-decorated CN fullerene assisted by an electric field: A DFT approach.

Selective, reversible and tailored adsorption of CO from gas mixture is always demanded to control global warming. We for the first time used P-decorated CN fullerene for selective separation of CO from N/CO 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 (OCO) 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 CO over the substrate can be easily controlled by switching on and off the electric field. This study reveals that P@CN is a selective adsorbent of CO from N/CO mixture and will help the future synthesis of selective, controllable and regenerable adsorbent for the CO separation from gas mixture in presence of electric field.