Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys

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.
QC 20100525