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Platinum nanoparticles under oxidizing conditions

Asfaw G. Yohannes1,2, Karin Fink2, Ivan Kondov1*

1 Steinbuch Centre for Computing, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

2 Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

* Corresponding authors emails: ivan.kondov@kit.edu
DOI10.24435/materialscloud:g7-xa [version v1]

Publication date: Oct 26, 2022

How to cite this record

Asfaw G. Yohannes, Karin Fink, Ivan Kondov, Platinum nanoparticles under oxidizing conditions, Materials Cloud Archive 2022.131 (2022), doi: 10.24435/materialscloud:g7-xa.


This data set includes the workflows (all steps including input parameters and output data) for the computation of the adsorption energies for atomic oxygen on different platinum nanoparticles using density functional theory. Different number of adsorbed oxygen atoms, starting from single adsorbed oxygen atoms, and different adsorption configurations have been considered. The lowest-energy adsorption configurations have been used to compute the phase diagrams describing the thermodynamic equilibrium in the platinum-oxygen system at different temperatures and pressures. For the construction of the phase diagrams, additional calculations for platinum oxide nanoparticles and a correction to the O2 dissociation energy have been performed.

Materials Cloud sections using this data

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File name Size Description
852 Bytes Describes the contents of the full data record, the program packages, the file formats and the units used
2.6 MiB A ZIP archive containing the calculations of adsorption energies as FireWorks workflows dumped as JSON files
413.4 KiB A ZIP archive containing the calculation of the correction to O2 dissociation energy
296.6 MiB A ZIP archive containing the calculations of the PtO2 nanoparticles


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the method is described and this data is discussed and used for the construction of phase diagrams)


platinum nanoparticle platinum nanocatalyst oxygen adsorption pressure-temperature phase diagram

Version history:

2022.131 (version v1) [This version] Oct 26, 2022 DOI10.24435/materialscloud:g7-xa