CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study
摘要：
CO oxidation on Pt(111) is studied with ab initio density functional theory. The low energy pathway and transition state for the reaction are identified. The key event is the breaking of an O-metal bond prior to the formation of a chemisorbed COmolecule. The pathway can be rationalized in terms of competition of the O and C atoms for bonding with the underlying surface, and the predominant energetic barrier is the strength of the O-metal bond.
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DOI：
10.1103/PhysRevLett.80.3650
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年份：
1998
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来源期刊
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2011
被引量：43
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