Supporting data set for: Simulations of the Electrochemical Oxidation of Shape-Selected Nanoparticle Catalysts
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This dataset contains input and output files for simulations of the oxidation of a set of shape-selected, 3 nm platinum nanoparticles associated with the manuscript found at https://arxiv.org/abs/2201.07605. The simulations are performed using a grand-canonical Monte-Carlo algorithm[1,2] in combination with the ReaxFF reactive force field method as implemented in the Amsterdam Density Functional (ADF) software package version 2017.106 by Software for Chemistry and Materials (SCM). The Pt/O ReaxFF force field parameterized by Fantauzzi et al. was used for the simulations.[3] Simulations were performed at oxygen chemical potential conditions corresponding to 200-1000 K at ultra-high vacuum (UHV, <em>p</em><sub>O2</sub> = 10<sup>-10</sup> mbar) and 400-1200 K at near-ambient pressure (NAP, <em>p</em><sub>O2</sub> = 1 mbar) conditions. The following nanoparticle shapes were used as input structures for the simulations: (111)-indexed octahedron, (100)-indexed cube, (110)-indexed dodecahedron, (111)- and (100)-indexed cuboctahedron, mixed-indexed sphere, and (730)-indexed tetrahexahedron. The folder structure is as follows:<br> Particle shape -> pressure condition -> temperature condition -> simulation input and output files The simulation input and output files are of the following filetypes:<br> control: Input parameters for the ReaxFF software.<br> control_MC: Input parameters for the GCMC subroutine that interacts with the ReaxFF software.<br> geo: Atomic input coordinates in BGF file format.<br> geo_MCXXXXXX: Atomic output coordinates in BGF file format and ReaxFF total energy result for GCMC step XXXXXX. Simulations were performed for a total of 25,000 iterations. Only accepted GCMC steps result in the creation of a geo_XXXXXX output file. Therefore, the index XXXXXX is not continuous since output files are not written at every iteration. Other ReaxFF-specific output has been filtered in order to declutter the dataset. [1] T. P. Senftle, R. J. Meyer, M. J. Janik, A. C. T. van Duin, J. Chem. Phys. 2013, 139, 044109.<br> [2] T. P. Senftle, M. J. Janik, A. C. T. van Duin, J. Phys. Chem. C 2014, 118, 4967–4981.<br> [3] D. Fantauzzi, J. Bandlow, L. Sabo, J. E. Mueller, A. C. T. van Duin, T. Jacob, Phys. Chem. Chem. Phys. 2014, 16, 23118–23133.
