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