Competitive adsorption of CO2 and H2O molecules on the BaO (100) surface: A first-principle study

Soonchul Kwon, Wang Ro Lee, Hanna Lee, Jhoon Kim, Hanlim Lee

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

CO2 adsorption on mineral sorbents has a potential to sequester CO2. This study used a density functional theory (DFT) study of CO2 adsorption on barium oxide (BaO) in the presence of H 2O to determine the role of H2O on the CO2 adsorption properties on the (2 × 2; 11.05 Å × 11.05 Å) BaO (100) surface because BaO shows a high reactivity for CO2 adsorption and the gas mixture of power plants generally contains CO2 and H2O. We investigated the adsorption properties (e.g., adsorption energies and geometries) of a single CO2 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 H2O molecules, this study also carried out the adsorption of a pair of H2O molecules, which was strongly bounded to neighboring (-1.91 eV) oxygen sites and distant sites (-1.86 eV), and two molecules (CO2 and H2O), which were also firmly bounded to neighboring sites (-2.32 eV) and distant sites (-2.23 eV). The quantum mechanical calculations show that H2O 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 CO2 molecule and the BaO surface, resulting from the high charge transfer (-0.76 e).

Original languageEnglish
Pages (from-to)988-992
Number of pages5
JournalBulletin of the Korean Chemical Society
Volume32
Issue number3
DOIs
Publication statusPublished - 2011 Mar 20

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Adsorption
Molecules
Carbonates
Carbon Monoxide
Chemisorption
Sorbents
barium oxide
Gas mixtures
Molecular structure
Density functional theory
Minerals
Charge transfer
Power plants
Oxygen
Geometry

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Kwon, Soonchul ; Lee, Wang Ro ; Lee, Hanna ; Kim, Jhoon ; Lee, Hanlim. / Competitive adsorption of CO2 and H2O molecules on the BaO (100) surface : A first-principle study. In: Bulletin of the Korean Chemical Society. 2011 ; Vol. 32, No. 3. pp. 988-992.
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Competitive adsorption of CO2 and H2O molecules on the BaO (100) surface : A first-principle study. / Kwon, Soonchul; Lee, Wang Ro; Lee, Hanna; Kim, Jhoon; Lee, Hanlim.

In: Bulletin of the Korean Chemical Society, Vol. 32, No. 3, 20.03.2011, p. 988-992.

Research output: Contribution to journalArticle

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