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 {100} facets for fcc and bcc transition metals, and the more stable of the two {10I0} 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.
Revised: September 17, 2010 |
Published: January 1, 2009
Citation
Nilekar A.U., A.V. Ruban, and M. Mavrikakis. 2009.Surface Segregation Energies in Low-Index Open Surfaces of Bimetallic Transition Metal Alloys.Surface Science 603, no. 1:91-96. doi:10.1016/j.susc.2008.10.029