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• W2333641413 abstract "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° and a remarkable elongation (to 1.27 A) 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 as bidentate carbonate; however, this configuration is less stable. Linear configurations are found to adsorb very weakly at low coverage by physisorption. Increasing the coverage leads to a decrease of the stability of mono- and bidentate configurations which can be attributed to repulsive interactions between adjacent adsorbates and the limited capacity of the CeO2(111) surface to donate electrons to the adsorbates. In contrast, the binding energy of linearly adsorbed CO2 is shown to be..." @default.
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• W2333641413 date "2013-01-22" @default.
• W2333641413 modified "2023-10-14" @default.
• W2333641413 title "Coverage Effect of the CO₂ Adsorption Mechanisms on CeO₂(111) by First Principles Analysis" @default.
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• W2333641413 doi "https://doi.org/10.1021/jp309565u" @default.
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