期刊
CHEMICAL PHYSICS LETTERS
卷 384, 期 4-6, 页码 242-245出版社
ELSEVIER
DOI: 10.1016/j.cplett.2003.12.023
关键词
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Density functional studies of CO oxidation by FenOm (n = 1, 2 and m = 1-3) clusters are carried out. A new reaction path where a CO molecule adsorbed on to a surface Fe site breaks one FeO bond and a subsequent CO molecule is oxidized by the less coordinated O atom, proceeds in a barrier less manner. An attachment of CO and O-2 to this active Fe site results in the formation of CO2 via a CO3 intermediate. The role of charge transfer and the nature of intermediate states in reduced sizes are highlighted. (C) 2003 Elsevier B.V. All rights reserved.
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