TY - DATA
T1 - Supporting data: Unraveling the Origin of the Repulsive Interaction between Hydrogen Adsorbates on Platinum Single-Crystal Electrodes
PY - 2025/03/18
AU - J. Liu
AU - Arthur Hagopian
AU - Ian McCrum
AU - Katharina Doblhoff-Dier
AU - Marc Koper
UR - 
DO - 10.4121/4cb954b0-4d56-4112-b12e-e11f79bb6cfd.v1
KW - Hydrogen underpotential deposition
KW - Pt single crystal electrode
KW - adsorbate - adsorbate interaction
KW - adsorption
N2 - <p>The data in this repository supplements the publication listed under "Linked source".</p><p><br></p><p>Objective: Understand the origin of the interaction between hydrogen adsorbates on Pt single crystal electrodes</p><p>Calculations: Compute differential and average adsorption energy of H adsorbates on Pt(111), Pt(100) and Pt(110) surfaces</p><p>Method: Density functional theory (DFT) calculations performed in the Vienna Ab-Initio Simulation Package (VASP)</p><p>Conclusion:</p><ul><li>The repulsive interaction between Hads on Pt(111) is deconvoluted into three different physical contributions, namely, i) electrostatic interactions, ii) surface distortion effect, and iii) surface coordination effect.</li><li>The above effects are considerably less pronounced on Pt(100) and Pt(110), therefore resulting in weaker interactions between Hads on these two surfaces.</li><li>A few percent of Hads might be present on the top site at coverages obtained around 0V vs RHE.</li></ul><p><br></p><p>Brief description of data:</p><ul><li>Folder "Outputs_Energies" contains all the output energies in different surfaces, H coverages, and configurations with and without thermal and vibrational contributions.</li><li>Folder "Outputs_CONTCAR" and "Outputs_CHGCAR" contain the geometries after geometry optimization and selected charge density files (CONTCAR and CHGCAR)</li><li>Folder "Outputs_AIMD" contains trajectories for interfaces between Pt + adsorbed H and water as obtained with DFT-based ab initio molecular dynamics</li><li>Folder "Inputs_geometry_opt_energies" and "Inputs_vibra_freq" contain the input files (INCAR, KPOINT, and description of POTCAR) used in the VASP calculations for geometry optimization and vibration frequency calculations.</li><li>Folder "Inputs_POSCAR" contains the input geometry files (POSCAR) used in the VASP calculation</li><li>Folder "Inputs_AIMD" contains the input files used to create the trajectories in "Outputs_AIMD" via CP2K</li><li>The folder "Code_used" contains codes used for analysis the data</li></ul><p><br></p><p>The data collection provides i) all data produced in connection with the linked source, ii) the information required to redo the calculations (i.e., all input parameters used) and iii) the information required to reproduce the figures. See README for further information.</p><p><br></p><p><br></p><p><br></p><p><br></p>
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