Pt(100) surface slab + H, O, OH adsorbates structures for https://doi.org/10.1002/admi.202500680
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https://figshare.com/articles/dataset/Pt_100_surface_slab_H_O_OH_adsorbates_structures_for_https_doi_org_10_1002_admi_202500680/28451222
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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.202500680
Each numbered file represents a structure referenced in the text. Each structure consists of a 3x3x3 Pt100 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.
创建时间：
2025-09-29
