Citation: Ming-Yang LI, Jia-Yu LI, Miao-Miao WU, Xiao-Lin WANG. First-principles Study on the Properties of CaO(100) Surface Adsorbing Carbon Dioxide[J]. Chinese Journal of Structural Chemistry, ;2021, 40(8): 973-984. doi: 10.14102/j.cnki.0254–5861.2011–3072 shu

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

a.
Department of Materials Science and Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
b.
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
c.
Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China

Corresponding author: Miao-Miao WU, miaomwu@cumtb.edu.cn
Received Date: 21 December 2020
Accepted Date: 6 April 2021

Fund Project: the National Key Research and Development Program of China 2017YFB0601904National Natural Science Foundation of China 11404395The Fundamental Research Funds for the Central Universities 2013QJ01

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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 CO₂ on CaO(100) surface. This paper systematically studied the adsorption of CO₂ 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 CO₂/CaO(100) systems, chemical adsorption mainly happens when CO₂ molecules are absorbed on the CaO(100) surfaces, but physical adsorption may also happen. The research found that CO₂ 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–O_S bond length of monodentate ligands.
- density functional theory,
- CO₂ adsorption,
- surface chemistry,
- CaO(100) surface,
- mono-dentate ligands
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