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

We present a database of 24 × 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 metals, and the more stable of the two { 1 0 1 ¯ 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.