Выпуски

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2011

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том 9 / 

выпуск 4

 



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В. І. Похмурський, С. А. Корній, В. І. Копилець
«Моделювання процесу взаємодії кисню з поверхнею бінарних нанокластерів плятина–кобальт з використанням методи DFT»
771–782 (2011)

PACS numbers: 31.15.eg, 36.40.Jn, 61.46.Bc, 65.80.-g, 68.43.Bc, 71.15.Mb, 73.22.-f

Based on the quantum-chemical method of the density functional theory (DFT) within the cluster approximation, binary platinum–cobalt nanoclusters are simulated, and parameters of their interaction with molecular and atomic oxygen are calculated. As shown, a binary Pt37Co18 nanocluster constructed of platinum-atom outer shell has the lowest adsorption heat of molecular and atomic oxygen. This fact confirms conclusion concerning the catalytic stability of such a nanocluster to oxidation. The results obtained are in a good agreement with known experimental and theoretical data, indicating the perspectives of the density functional theory method for theoretical search of chemical composition and structure of effective binary nanocatalysts with platinum as cathode materials in low-temperature fuel cells.

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