Molecular Orbital Study of Binding at the Pt(111)/Υ-Al2O3(111) Interface 


Vol. 40,  No. 4, pp. 264-272, Aug.  1996


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  Abstract

ASED-MO(Atom Superposition and Electron Delocalization-Molecular Orbital)이론을 이용하여 Pt(111)과 Υ-Al2O3(111) 표면 모델에 대한 계면간 결합 세기에 관해 연구하였다. Al3+의 환원 정도는 알루미나 뭉치(cluster)에 대한 산소와 알루미늄의 비에 따라 달라진다. Al3+의 환원 정도가 크면 클수록 Pt 원소들에 대해 강한 결합 에너지를 가진다. 산소로 덮인 Υ-Al2O3(111) 표면과 Pt 계면간 결합이 매우 약하지만 백금의 산화조건에서의 결합은 매우 강하다 백금 표면에서 부분적으로 빈 O-2p 띠(band)와 Al3+ dangling surface orbital로 전하가 이동하는 전하이동(charge transfer) 메카니즘에 의해 백금과 알루미나 계면간 결합은 가능하다. 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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  Cite this article

[IEEE Style]

S. J. Choe, S. M. Park, D. H. Park, D. S. Huh, "Molecular Orbital Study of Binding at the Pt(111)/Υ-Al2O3(111) Interface," Journal of the Korean Chemical Society, vol. 40, no. 4, pp. 264-272, 1996. DOI: .

[ACM Style]

Sang Joon Choe, Sang Moon Park, Dong Ho Park, and Do Sung Huh. 1996. Molecular Orbital Study of Binding at the Pt(111)/Υ-Al2O3(111) Interface. Journal of the Korean Chemical Society, 40, 4, (1996), 264-272. DOI: .

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530