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Software . 2020
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Software . 2020
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Program Code: Structure-dependence of the atomic-scale mechanisms of Pt electrooxidation and dissolution

Authors: Fuchs, Timo; Drnec, Jakub; Calle-Vallejo, Federico; Stubb, Natalie; Sandbeck, Daniel J. S.; Ruge, Martin; Cherevko, Serhiy; +2 Authors

Program Code: Structure-dependence of the atomic-scale mechanisms of Pt electrooxidation and dissolution

Abstract

Abstract: Platinum dissolution and restructuring due to surface oxidation are primary degradation mechanisms that limit the lifetime of Pt-based electrocatalysts for electrochemical energy conversion. Here, we studied well-defined Pt(100) and Pt(111) electrode surfaces by in situ high-energy surface X-ray diffraction, on-line inductively coupled plasma mass spectrometry, and density functional theory calculations, to elucidate the atomic-scale mechanisms of these processes. The locations of the extracted Pt atoms after Pt(100) oxidation reveal distinct differences from the Pt(111) case, which explains the different surface stability. The evolution of a specific stripe oxide structure on Pt(100) produces unstable surface atoms which are prone to dissolution and restructuring, leading to one order of magnitude higher dissolution rates. Contents of this repository: The custom CTR calculation software datautils. The software is written in python and has dependencies, which are stated in the requirements.txt file. Using pip you should be able to easily install the package using pip install . inside the root directory of the package. This should also handle all requirements. An example for a CTR fit is given in the jupyter notebook in the example folder. The binoculars backend for the HESXRD data extraction.

Keywords

Chemistry, X-ray Diffraction, Electrochemistry, Catalyst, CTR, Stability, Density Functional Theory, Platinum

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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