Influence of electric field on CO2 removal by P-doped C60-fullerene: A DFT study

In this work adsorption of CO2 on P-doped fullerene is explored through density functional theory in the presence and absence of an electric field. The calculated adsorption energy reveals physisorption in the absence of electric field, which changes to chemisorption by the application of field. Hence, adsorbent can be recovered easily for reuse by removing the electric field. It is further revealed that P-doped fullerene is an ideal adsorbent for the removal of CO2 from the N-2/CO2 mixture.