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 N₂/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 (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 CO₂ over the substrate can be easily controlled by switching on and off the electric field. This study reveals that [email protected]₂₄N₂₄ is a selective adsorbent of CO₂ from N₂/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.

为了控制全球变暖，一直需要从气体混合物中选择性，可逆地和有针对性地吸附CO ₂。我们首次使用密度泛函理论方法，使用P修饰的C ₂₄ N ₂₄富勒烯在电场存在下从N ₂ / CO ₂混合物中选择性分离CO ₂。计算的几​​何参数表明，电场中的结合距离和结合角（O C O）显着降低，并且通过将电场从0.012 au增加到0.013 au，从而将物理吸附转变为化学吸附。CO ₂的吸附/解吸通过接通和关断电场可以很容易地控制衬底上的电压。这项研究表明，[电子邮件保护的] ₂₄ N ₂₄是从N ₂ / CO ₂混合物中选择性吸附CO _2的吸附剂，它将有助于将来在电存在下从气体混合物中分离CO ₂的选择性，可控制和可再生吸附剂的合成。领域。