Affiliation:
1. Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine
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 [Formula: see text]) 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.
Publisher
World Scientific Pub Co Pte Lt
Subject
Materials Chemistry,Surfaces, Coatings and Films,Surfaces and Interfaces,Condensed Matter Physics
Cited by
9 articles.
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