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• W4200577164 endingPage "111428" @default.
• W4200577164 startingPage "111428" @default.
• W4200577164 abstract "Bimetallic surfaces allow tailoring their catalytic activity by modifying their composition and/or structure. However, under operating conditions, catalytically active bimetallic structures are often not stable and change their morphology which might reduce their functionality. Still, catalytically active structures do not necessarily need to be thermodynamically stable and might also be kinetically stabilized. Here we report kinetic Monte Carlo simulations based on density functional theory calculation to address the meta-stability of surface alloy systems. As structural changes can typically only occur via vacancy diffusion in the surface, we first determine the vacancy diffusion barrier as a function of their bimetallic environment. By determining the temporal evolution of the bimetallic surface alloys as a function of temperature, we analyze the factors underlying the stability and structure of the bimetallic surface alloys." @default.
• W4200577164 created "2021-12-31" @default.
• W4200577164 creator A5063355388 @default.
• W4200577164 creator A5063481785 @default.
• W4200577164 creator A5080273102 @default.
• W4200577164 date "2022-03-01" @default.
• W4200577164 modified "2023-10-15" @default.
• W4200577164 title "Structure of PtRu/Ru(0 0 0 1) and AgPd/Pd(1 1 1) surface alloys: A kinetic Monte Carlo study" @default.
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• W4200577164 doi "https://doi.org/10.1016/j.chemphys.2021.111428" @default.
• W4200577164 hasPublicationYear "2022" @default.
• W4200577164 type Work @default.
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