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We present a first-principles atomistic thermodynamics framework to describethe structure, composition and segregation profile of an alloy surface incontact with a (reactive) environment. The method is illustrated with theapplication to a Ag3Pd(111) surface in an oxygen atmosphere, and we analyzetrends in segregation, adsorption and surface free energies. We observe a widerange of oxygen adsorption energies on the various alloy surfaceconfigurations, including binding that is stronger than on a Pd(111) surfaceand weaker than that on a Ag(111) surface. This and the consideration of evensmall amounts of non-stoichiometries in the ordered bulk alloy are found to becrucial to accurately model the Pd surface segregation occurring inincreasingly O-rich gas phases.

Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres