Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study.
Density functional theory (DFT) quantum chemical calculations are used to determine adsorption energies and geometries of NO, NO(2), CO(2), and H(2)O on a barium oxide (100) surface. The study includes two adsorption geometries for NO(2). All species form thermodynamically stable adsorbates, and ads...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2006
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| Summary: | Density functional theory (DFT) quantum chemical calculations are used to determine adsorption energies and geometries of NO, NO(2), CO(2), and H(2)O on a barium oxide (100) surface. The study includes two adsorption geometries for NO(2). All species form thermodynamically stable adsorbates, and adsorption strength increases in the order NO(2) < H(2)O < NO |
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