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

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.