Center for Computational Materials Science, University of Malakand, Pakistan; Department of Chemistry, University of Malakand, Pakistan.
Center for Computational Materials Science, University of Malakand, Pakistan; Department of Chemistry, University of Malakand, Pakistan.
J Mol Graph Model. 2021 Mar;103:107806. doi: 10.1016/j.jmgm.2020.107806. Epub 2020 Nov 17.
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.
从混合气中选择性、可逆和定制地吸附 CO 一直是控制全球变暖的要求。我们首次使用 P 修饰的 CN 富勒烯，通过使用密度泛函理论方法，在电场存在的情况下，从 N/CO 混合物中选择性分离 CO。计算得到的几何参数表明，在电场中，结合距离和键角（OCO）显著减小，通过将场从 0.012 增加到 0.013 au，将物理吸附转变为化学吸附。通过打开和关闭电场，可以轻松控制 CO 在基底上的吸附/解吸。这项研究表明，P@CN 是 N/CO 混合物中 CO 的选择性吸附剂，将有助于未来在电场存在下合成选择性、可控和可再生的 CO 分离气体混合物吸附剂。
