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

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)

机构地区：[1]Department of Materials Science and Engineering,China University of Mining and Technology(Beijing),Beijing 100083,China [2]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 [3]Institute of Nuclear and New Energy Technology,Tsinghua University,Beijing 100084,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第8期973-984,967,共13页结构化学（英文）

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)。

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.

关 键 词：density functional theory CO_(2)adsorption surface chemistry CaO(100)surface mono-dentate ligands 

分 类 号：X701[环境科学与工程—环境工程] O647.3[理学—物理化学]