A density functional theory study of formaldehyde adsorption and oxidation on CeO2(1 1 1) surface |
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| Authors: | Bo-Tao Teng Shi-Yu Jiang Meng-Fei Luo |
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| Affiliation: | a Institute of Physical Chemistry, Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces, Zhejiang Normal University, Zhejiang, Jinhua 321004, People’s Republic of China
b College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, People’s Republic of China |
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| Abstract: | The effects of different oxygen species and vacancies on the adsorption and oxidation of formaldehyde over CeO2(1 1 1) surface were systematically investigated by using density functional theory (DFT) method. On the stoichiometric CeO2(1 1 1) surface, the C-H bond rupture barriers of chemisorbed formaldehyde are much higher than that of formaldehyde desorption. On the reduced CeO2(1 1 1) surface, the energy barriers of C-H bond ruptures are less than those on the stoichiometric CeO2(1 1 1) surface. If the C-H bond rupture occurs, CO and H2 form quickly with low energy barriers. When O2 adsorbs on the reduced (1 1 1) surface (O2/Ov species), the C-H bond rupture barriers of formaldehyde are greatly reduced in comparison with those on the stoichiometric CeO2(1 1 1) surface. If O2 adsorbs on oxygen vacancy at sub-layer surface, its oxidative roles on formaldehyde are much similar to that of O2/Ov species. |
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| Keywords: | Ceria Formaldehyde Density functional theory Bond rupture Oxidation Oxygen vacancy |
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