Academic Journal
Vacancy assisted diffusion on single‐atom surface alloys
العنوان: | Vacancy assisted diffusion on single‐atom surface alloys |
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المؤلفون: | Mahlberg, David, Groß, Axel |
بيانات النشر: | Universität Ulm |
سنة النشر: | 2020 |
المجموعة: | OPARU (OPen Access Repository of Ulm University) |
مصطلحات موضوعية: | Bimetallic surfaces, Density functional theory calculations, Kinetic Monte Carlo Simulations, Vacancies, Bimetallism, Density functionals, Diffusion, Offene Stelle |
الوصف: | Vacancies matter: metal atoms can typically only change places in metals through vacancy-assisted diffusion. Here we address the diffusion in single-atom surface alloys by performing kinetic Monte Carlo simulations based on density functional theory calculations. We illustrate how the separation and recombination with a surface vacancy determine the trajectory of the foreign atom in such a surface alloy. Bimetallic surfaces can exhibit an improved catalytic activity through tailoring the concentration and/or the arrangement of the two metallic components. However, in order to be catalytically active, the active bimetallic surface structure has to be stable under operating conditions. Typically, structural changes in metals occur via vacancy diffusion. Based on the first-principles determination of formation energies and diffusion barriers we have performed kinetic Monte-Carlo (kMC) simulations to analyse the (meta-)stability of PtRu/Ru(0001), AgPd/Pd(111), PtAu/Au(111) and InCu/Cu(100) surface alloys. In a first step, here we consider single-atom alloys together with one vacancy per simulation cell. We will present results of the time evolution of these structures and analyse them in terms of the interaction between the constituents of the bimetallic surface. |
نوع الوثيقة: | article in journal/newspaper |
وصف الملف: | application/pdf |
اللغة: | English |
DOI: | 10.18725/OPARU-44848 |
الاتاحة: | https://doi.org/10.18725/OPARU-44848 http://nbn-resolving.de/urn:nbn:de:bsz:289-oparu-44924-1 |
Rights: | https://creativecommons.org/licenses/by/4.0/ |
رقم الانضمام: | edsbas.74BFF94F |
قاعدة البيانات: | BASE |
DOI: | 10.18725/OPARU-44848 |
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