Pt(100) surface slab + H, O, OH adsorbates structures for https://doi.org/10.1002/admi.202500680

This set contains the data we used for the DFT analysis as part of the manuscript 'Revealing the Adsorption Dynamics and Electric Double Layer Properties at the Pt(100) Electrodes.' https://doi.org/10.1002/admi.202500680Each numbered file represents a structure referenced in the text. Each structure consists of a 3x3x3 <b>Pt100</b> slab with different adsorbates, which can be O, OH, or H in various positions, and with several stochiometries.The structures are generated with a genetic algorithm.Settings: dzp-LCAO basis set, PBE functional, 2x2x1 k-points grid. Further details are given in the manuscript text.<br><br>