Publication: Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis
Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis
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Hahn, K. R., Iannuzzi, M., Seitsonen, A. P., & Hutter, J. (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4), 1701–1711. https://doi.org/10.1021/jp309565u
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The adsorption of carbon dioxide on CeO2(111) has been studied using density functional theory. At low coverage (1/9 monolayer), CO2 is found to preferably adsorb in a monodentate configuration forming a carbonate species with a surface O atom. In this configuration, the CO2 molecule is bent with an O-C-O angle of 129 degrees and a remarkable elongation (to 1.27 angstrom) of the C-O bond length compared to the gas phase molecule, indicating a high degree of CO2 activation. A similar activation is observed when the CO2 molecule adsorbs
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- Hahn, Konstanze R
- Seitsonen, Ari P
- Hutter, Juerg
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Hahn, K. R., Iannuzzi, M., Seitsonen, A. P., & Hutter, J. (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4), 1701–1711. https://doi.org/10.1021/jp309565u
