Platinum nanoparticles under oxidizing conditions
Creators
- 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
* Contact person
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.
Files
File preview
files_description.md
All files
Files
(299.6 MiB)
| Name | Size | |
|---|---|---|
|
md5:2714bf76fb12c37e42c1a0c31b2d77e4
|
570 Bytes | Preview Download |
|
md5:b9fd3de4b04b9f28c8d7e1335d72613f
|
413.4 KiB | Preview Download |
|
md5:b49b816da33b2181b113f018ef5bea20
|
296.6 MiB | Preview Download |
|
md5:9b26408bd64bb2720253748728167224
|
852 Bytes | Preview Download |
|
md5:671860c6d6ef5c44b8f5af5d94bde1ad
|
2.6 MiB | Preview Download |
References
Journal reference (Paper in which the method is described and this data is discussed and used for the construction of phase diagrams) A. G. Yohannes, K. Fink, I. Kondov, Nanoscale Advances 4, 4554-4569 (2022), doi: 10.1039/D2NA00490A
Journal reference (Paper in which the method is described and this data is discussed and used for the construction of phase diagrams) A. G. Yohannes, K. Fink, I. Kondov, Nanoscale Advances 4, 4554-4569 (2022)