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.
作者
LI Ming-Yang
LI Jia-Yu
WU Miao-Miao
WANG Xiao-Lin
李洺阳;黎家余;吴苗苗;王晓琳(Department of Materials Science and Engineering,China University of Mining and Technology(Beijing),Beijing 100083,China;Center on Nanoenergy Research,Guangxi Key Laboratory of Processing for Nonferous Metal and Featured Materials,Guangxi Key Laboratory for Relativity Astrophysics,School of Physical Science&Technology,Guangxi University,Nanning 530004,China;Institute of Nuclear and New Energy Technology,Tsinghua University,Beijing 100084,China)
基金
supported by the National Key Research and Development Program of China(2017YFB0601904)
National Natural Science Foundation of China(11404395)
The Fundamental Research Funds for the Central Universities(2013QJ01)。
