Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Competitive Adsorption of CO2 and H2O Molecules on the BaO (100) Surface: A First-Principle Study

  • Kwon, Soon-Chul (School of Civil and Environmental Engineering, Georgia Institute of Technology) ;
  • Lee, Wang-Ro (Faculty of Liberal Education, Chonbuk National University) ;
  • Lee, Han-Na (Department of Materials Science and Engineering, Gwangju Institute of Science and Technology) ;
  • Kim, J-Hoon (Department of Atmospheric Sciences, Yonsei University) ;
  • Lee, Han-Lim (Department of Atmospheric Sciences, Yonsei University)
  • Received : 2010.12.21
  • Accepted : 2011.01.21
  • Published : 2011.03.20
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Abstract

$CO_2$ adsorption on mineral sorbents has a potential to sequester $CO_2$. This study used a density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) in the presence of $H_2O$ to determine the role of $H_2O$ on the $CO_2$ adsorption properties on the ($2{\times}2$; $11.05\;{\AA}{\times}11.05\;{\AA}$) BaO (100) surface because BaO shows a high reactivity for $CO_2$ adsorption and the gas mixture of power plants generally contains $CO_2$ and $H_2O$. We investigated the adsorption properties (e.g., adsorption energies and geometries) of a single $CO_2$ molecule, a single $H_2O$ molecule on the surface to achieve molecular structures and molecular reaction mechanisms. In order to evaluate the coordinative effect of $H_2O$ molecules, this study also carried out the adsorption of a pair of $H_2O$ molecules, which was strongly bounded to neighboring (-1.91 eV) oxygen sites and distant sites (-1.86 eV), and two molecules ($CO_2$ and $H_2O$), which were also firmly bounded to neighboring sites (-2.32 eV) and distant sites (-2.23 eV). The quantum mechanical calculations show that $H_2O$ molecule does not influence on the chemisorption of $CO_2$ on the BaO surface, producing a stable carbonate due to the strong interaction between the $CO_2$ molecule and the BaO surface, resulting from the high charge transfer (-0.76 e).

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