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# Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of $\mathrmAg_3\mathrmPd(111)$ in oxygen atmospheres

Physical Review B, Vol. 77 (Feb 2008), 075437, doi:10.1103/physrevb.77.075437  Key: citeulike:11914684

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### Abstract

We present a first-principles atomistic thermodynamics framework to describe the structure, composition, and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to a Ag3Pd(111) surface in an oxygen atmosphere, and we analyze trends in segregation, adsorption, and surface free energies. We observe a wide range of oxygen adsorption energies on the various alloy surface configurations, including binding that is stronger than on a Pd(111) surface and weaker than that on a Ag(111) surface. This and the consideration of even small amounts of nonstoichiometries in the ordered bulk alloy are found to be crucial to accurately model the Pd surface segregation occurring in increasingly O-rich gas phases.