Asfaw G. Yohannes^1,2, Karin Fink², Ivan Kondov^1*

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.

Description

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

Files

File name	Size	Description
README.txt MD5md5:9b26408bd64bb2720253748728167224	852 Bytes	Describes the contents of the full data record, the program packages, the file formats and the units used
workflow_data.zip MD5md5:671860c6d6ef5c44b8f5af5d94bde1ad	2.6 MiB	A ZIP archive containing the calculations of adsorption energies as FireWorks workflows dumped as JSON files
O2-dissoc.zip MD5md5:b9fd3de4b04b9f28c8d7e1335d72613f	413.4 KiB	A ZIP archive containing the calculation of the correction to O2 dissociation energy
PtO2-nps.zip MD5md5:b49b816da33b2181b113f018ef5bea20	296.6 MiB	A ZIP archive containing the calculations of the PtO2 nanoparticles

License

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

Keywords

platinum nanoparticle platinum nanocatalyst oxygen adsorption pressure-temperature phase diagram