First-principles Study on the Properties of CaO(100) Surface Adsorbing Carbon Dioxide

摘要

The increasing carbon dioxide emissions have a huge impact on the global environment.Carbonation reaction of CaO is regarded as a potential method to capture carbon dioxide.The density functional theory calculations have been performed to investigate the adsorption of CO_(2)on CaO(100)surface.This paper systematically studied the adsorption of CO_(2)at different adsorption sites on CaO(100)surface and the influence of adsorption angle on adsorption energy.Based on the studying of adsorption sites,adsorption energy and electronic structure of the CO_(2)/CaO(100)systems,chemical adsorption mainly happens when CO_(2)molecules are absorbed on the CaO(100)surfaces,but physical adsorption may also happen.The research found that CO_(2)molecules reacted with surface O atom through C,forming monodentate surface carbonate species and tridentate carbonate.Among them,low-coordinated monodentate ligands have a higher stability than tridentate ligands due to the shorter C–OS bond length of monodentate ligands.