Characterization of O2-CeO2 interactions using in situ Raman spectroscopy and first-principle calculations. |
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| Authors: | Y M Choi Harry Abernathy Hsin-Tsung Chen M C Lin Meilin Liu |
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| Institution: | Center for Innovative Fuel Cell and Battery Technologies School of Materials Science and Engineering Georgia Institute of Technology, Atlanta, GA 30332, USA. |
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| Abstract: | Interactions between O(2) and CeO(2) are examined experimentally using in situ Raman spectroscopy and theoretically using density-functional slab-model calculations. Two distinct oxygen bands appear at 825 and 1131 cm(-1), corresponding to peroxo- and superoxo-like species, respectively, when partially reduced CeO(2) is exposed to 10 % O(2). Periodic density-functional theory (DFT) calculations aid the interpretation of spectroscopic observations and provide energetic and geometric information for the dioxygen species adsorbed on CeO(2). The O(2) adsorption energies on unreduced CeO(2) surfaces are endothermic (0.91
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| Keywords: | adsorption cerium density‐functional calculations Raman spectroscopy surface chemistry |
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