Program Code: Structure-dependence of the atomic-scale mechanisms of Pt electrooxidation and dissolution
Creators
- 1. Institut für Experimentelle und Angewandte Physik, Christian-Albrechts-Universität zu Kiel, Olshausenstr. 40, 24098 Kiel, Germany
- 2. Experimental division, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France
- 3. Departament de Ciència de Materials i Química Fisica & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain
- 4. Chemistry Department, University of Victoria, Victoria, British Columbia, V8W 2Y2, Canada
- 5. Helmholtz-Institute Erlangen-Nürnberg for Renewable Energy (IEK-11), Forschungszentrum Jülich GmbH, 91058 Erlangen, Germany
Description
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
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.pip install .
- The binoculars backend for the HESXRD data extraction.
Files
datautils.zip
Files
(208.4 kB)
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Additional details
Related works
- Continues
- Dataset: 10.5281/zenodo.3937672 (DOI)
- Is supplement to
- Journal article: 10.1038/s41929-020-0497-y (DOI)