Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Interactive CO2 Adsorption on the BaO (100) Surface: A Density Functional Theory (DFT) Study

  • Kwon, Soon-Chul (School of Civil and Environmental Engineering, Georgia Institute of Technology) ;
  • Hwang, Jung-Bae (Spectro) ;
  • Lee, Han-Lim (Department of Atmospheric Sciences, Yonsei University) ;
  • Lee, Wang-Ro (Faculty of Liberal Education, Chonbuk National University)
  • Received : 2010.05.28
  • Accepted : 2010.06.15
  • Published : 2010.08.20
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Abstract

A density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single $CO_2$ molecule and a pair of $CO_2$ molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that $CO_2$ was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive $CO_2$ adsorption on the BaO (100) surface, a pair of $CO_2$ molecules was bound to neighboring and distant oxygen sites. The interactive $CO_2$ adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between $CO_2$ molecules.

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