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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 1
BKCSDE 21(1)
January 20, 2000 

Electronic Properties of Ru/Pt(111) Alloy Surface: A Theoretical Study of H2O Adsorption
Dae-Bok Kang, Choon-Kee Lee
The electronic and chemical properties of the surface Pt and Ru atoms in the Pt-Ru alloy have been investigated by means of extended Huckel calculations. An electron transfer occurs from Ru to Pt, resulting in an increased electron density on the surface Pt atoms. The transfer is found to be larger toward Pt atoms out of contact with Ru. The calculated electronic perturbation of the water molecule is similar when it is adsorbed either on the Pt site or on the Ru site in the alloy. However, the water adsorption strength is much smaller in the former case, since the lone-pair donations are reduced relative to the latter case. This is essentially due to a larger closed-shell repulsive interaction between 1b2 (H2O) and dyz (Pt).
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