期刊
SURFACE SCIENCE
卷 592, 期 1-3, 页码 104-111出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2005.07.018
关键词
density functional theory; oxygen; binding energy; d-band center; surface alloy; transition metal
A simple scheme for the estimation of oxygen binding energies on transition metal surface alloys is presented. It is shown that a d-band center model of the alloy surfaces is a convenient and appropriate basis for this scheme; variations in chemical composition, strain effects, and ligand effects are all incorporated into the binding energy analysis through this parameter. With few exceptions, the agreement of the results from the simple model with full DFT calculations on hundreds of binary surface alloys is remarkable. The scheme should therefore provide a fast and effective method for the estimation of oxygen binding energies on a wide variety of transition metal alloys. (c) 2005 Elsevier B.V. All rights reserved.
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