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KMID : 1059519960400040264
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Journal of the Korean Chemical Society
1996 Volume.40 No. 4 p.264 ~ p.272
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Molecular Orbital Study of Binding at the Pt(111)/Υ-Al2O3(111) Interface
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Choe Sang-Joon
Park Sang-Moon
Park Dong-Ho
Huh Do-Sung
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Abstract
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Cluster models of the Υ-Al2O3(111) and the Pt(111) surfaces have been used in an atom superposition and electron delocalization molecular orbital study of interfacial bond strengths between them. The reduced extents for Al3+ are due to the ratio of oxygen to aluminum atoms. The greater the reduced extent for Al3+ is, the stronger the binding energy is to Pt atoms in a cluster. The oxygen-covered surfaces of Υ-Al2O3(111) are shown to bind more weakly to Pt atoms, while the binding to the oxygen-covered surface formed under oxidizing conditions of Pt atoms is strong. The interfacial bond of platinum-alumina may be possible by a charge-transfer mechanism from the platinum surface to the partially empty O-2p band and Al3+ dangling surface orbital.
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