Structure of PtRu/Ru(0 0 0 1) and AgPd/Pd(1 1 1) surface alloys: A kinetic Monte Carlo study
نویسندگان
چکیده
Bimetallic surfaces allow tailoring their catalytic activity by modifying composition and/or structure. However, under operating conditions, catalytically active bimetallic structures are often not stable and change morphology which might reduce functionality. Still, do necessarily need to be thermodynamically also kinetically stabilized. Here we report kinetic Monte Carlo simulations based on density functional theory calculation address the meta-stability of surface alloy systems. As structural changes can typically only occur via vacancy diffusion in surface, first determine barrier as a function environment. By determining temporal evolution alloys temperature, analyze factors underlying stability structure alloys.
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ژورنال
عنوان ژورنال: Chemical Physics
سال: 2022
ISSN: ['0301-0104', '1873-4421']
DOI: https://doi.org/10.1016/j.chemphys.2021.111428