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 language | English |
|---|---|
| Pages (from-to) | 988-992 |
| Number of pages | 5 |
| Journal | Bulletin of the Korean Chemical Society |
| Volume | 32 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2011 Mar 20 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
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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 journal › Article
TY - JOUR
T1 - Competitive adsorption of CO2 and H2O molecules on the BaO (100) surface
T2 - A first-principle study
AU - Kwon, Soonchul
AU - Lee, Wang Ro
AU - Lee, Hanna
AU - Kim, Jhoon
AU - Lee, Hanlim
PY - 2011/3/20
Y1 - 2011/3/20
N2 - 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).
AB - 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).
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U2 - 10.5012/bkcs.2011.32.3.988
DO - 10.5012/bkcs.2011.32.3.988
M3 - Article
AN - SCOPUS:79953248777
VL - 32
SP - 988
EP - 992
JO - Bulletin of the Korean Chemical Society
JF - Bulletin of the Korean Chemical Society
SN - 0253-2964
IS - 3
ER -