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• W2034249671 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 ${mathrm{Ag}}_{3}mathrm{Pd}(111)$ 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 $mathrm{Pd}(111)$ surface and weaker than that on a $mathrm{Ag}(111)$ 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." @default.
• W2034249671 created "2016-06-24" @default.
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• W2034249671 date "2008-02-29" @default.
• W2034249671 modified "2023-10-16" @default.
• W2034249671 title "Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi>Ag</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi>Pd</mml:mi><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>in oxygen atmospheres" @default.
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• W2034249671 doi "https://doi.org/10.1103/physrevb.77.075437" @default.
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