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Regular ArticlesNo Access

BINDING ENERGIES FOR OXYGEN ON TRANSITION METAL SURFACES

Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine

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and

Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine

Corresponding author.

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https://doi.org/10.1142/S0218625X09012615Cited by:9 (Source: Crossref)

Abstract

The binding energies and related energies of associative desorption for oxygen on close-packed (W(110), Mo(110), and Ru(0001)) and furrowed (W(112), Mo(112), and ) surfaces have been calculated by DFT method with generalized gradient approximation for exchange-correlation potential in the revised-Perdew–Burke–Ernzerhof form. The unified approach allows one for a direct comparison of calculated binding energies for different transition metals and different surface geometries, thus revealing the trends that are essential for catalytic properties of surfaces with adsorbed oxygen layers.

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Vol. 16, No. 02

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Received 9 October 2008

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