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

Authors：Khan, Adnan Ali; Ahmad, Rashid^*; Ahmad, Iftikhar^*; Su, Xintai

Source：Journal of Molecular Graphics and Modelling, 2021, 103: 107806.

DOI：10.1016/j.jmgm.2020.107806

• CO2 sequestration
• Electric field
• Density functional theory
• P@C24N24
• Global warming
• Gas mixture

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.

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