Journal
SURFACE SCIENCE
Volume 604, Issue 1, Pages 68-78Publisher
ELSEVIER
DOI: 10.1016/j.susc.2009.10.024
Keywords
Ceria; Formaldehyde; Density functional theory; Bond rupture; Oxidation; Oxygen vacancy
Categories
Funding
- National Natural Science Foundation of China [20903081]
- Natural Foundation of Zhejiang Province, China [Y407163, Y407020]
- Natural Science Foundation of Education Bureau of Zhejiang Province [20071159]
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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. Oil 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 H-2 form quickly with low energy barriers When O-2 adsorbs on the reduced (1 1 1) surface (O-2/O-v 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 O-2 adsorbs on oxygen vacancy at sub-layer surface, its oxidative roles on formaldehyde are much similar to that of O-2/O-v species. (C) 2009 Elsevier B.V. All rights reserved.
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