Microscopic mechanism of CO2 adsorption based on density functional theory
In order to investigate the microscopic mechanism and the relationship between adsorbent materials in the process of CO2 capture by adsorption,the adsorption processes and differences between typical adsorbents in-cluding coal-based functional groups,Fe,restricted ionic liquids,Na2CO3 and SrTiO3 with CO2 were compared based on the density flooding theory approach.According to different calculation strategies,the parameters of ad-sorption energy,structural optimization parameters,adsorption configuration and atomic distribution are analyzed and compared.The results show that the adsorption energy is usually highest when the CO2 molecule is parallel to the adsorption surface in chemisorption;the adsorption energy is positively correlated with the number of oxygen atoms in the same type of functional group of a material;and the elongation activation of the C-O bond during adsorption produces an important intermediate product CO2-.It is proposed that the search for CO2 adsorption materials can be further explored in terms of functional groups containing more oxygen atoms and reactive metal surfaces.Finally,further research on the adsorption mechanism of CO2 based on density functional theory has been expected in this paper.
Density functional theoryCO2 adsorptionAdsorption energy
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