期刊
SURFACE SCIENCE
卷 603, 期 1, 页码 91-96出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2008.10.029
关键词
Surface segregation energy; Impurity calculation; Density functional theory; Green's function technique; Transition metals; Open facets
资金
- DOE-BES, Chemical Sciences Division
We present a database of 24 x 24 segregation energies of single transition metal impurities in low-index Surfaces of transition metal hosts, calculated using the localized self-consistent Green's function (LSGF) method, in combination with the atomic sphere approximation including a multipole correction to the electrostatic potential and energy. The surface energies of {1 0 0} facets for fcc and bcc transition ill eta Is, and the more stable of the two {1 0 (1) over bar 0} facets of hcp transition metals are also Calculated and compared with available theoretical results. Insights derived Should be useful for determining the nature of active sites in a variety of catalytic reactions employing bimetallic catalysts. (C) 2008 Elsevier B.V. All rights reserved.
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