BINDING ENERGIES FOR OXYGEN ON TRANSITION METAL SURFACES

N. V. Petrova and I. N. Yakovkin ()
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N. V. Petrova: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine
I. N. Yakovkin: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine

Surface Review and Letters (SRL), 2009, vol. 16, issue 02, 291-296

Abstract: The binding energies and related energies of associative desorption for oxygen on close-packed (W(110),Mo(110), andRu(0001)) and furrowed (W(112),Mo(112), and${\rm Ru}(10\bar{1}0)$) 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.

Keywords: Oxygen; adsorption; low-index transition metal surfaces; DFT; binding energy (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0218625X09012615

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