Supporting data: Unraveling the Origin of the Repulsive Interaction between Hydrogen Adsorbates on Platinum Single-Crystal Electrodes

The data in this repository supplements the publication listed under "Linked source".<br>Objective: Understand the origin of the interaction between hydrogen adsorbates on Pt single crystal electrodesCalculations: Compute differential and average adsorption energy of H adsorbates on Pt(111), Pt(100) and Pt(110) surfacesMethod: Density functional theory (DFT) calculations performed in the Vienna Ab-Initio Simulation Package (VASP)Conclusion: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.The above effects are considerably less pronounced on Pt(100) and Pt(110), therefore resulting in weaker interactions between Hads on these two surfaces.A few percent of Hads might be present on the top site at coverages obtained around 0V vs RHE.<br>Brief description of data:Folder "Outputs_Energies" contains all the output energies in different surfaces, H coverages, and configurations with and without thermal and vibrational contributions.Folder "Outputs_CONTCAR" and "Outputs_CHGCAR" contain the geometries after geometry optimization and selected charge density files (CONTCAR and CHGCAR)Folder "Outputs_AIMD" contains trajectories for interfaces between Pt + adsorbed H and water as obtained with DFT-based ab initio molecular dynamicsFolder "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.Folder "Inputs_POSCAR" contains the input geometry files (POSCAR) used in the VASP calculationFolder "Inputs_AIMD" contains the input files used to create the trajectories in "Outputs_AIMD" via CP2KThe folder "Code_used" contains codes used for analysis the data<br>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.<br><br><br><br>

本仓库收录的数据为"Linked source"（关联来源）项下发表论文的补充材料。<br>研究目标：阐明铂单晶电极表面氢吸附物种间相互作用的起源。<br>计算内容：针对Pt(111)、Pt(100)及Pt(110)晶面的氢吸附物种，计算其微分吸附能与平均吸附能。<br>研究方法：采用维也纳从头算模拟包（Vienna Ab-Initio Simulation Package, VASP）开展密度泛函理论（Density Functional Theory, DFT）计算。<br>研究结论：Pt(111)晶面上吸附氢（Hads）间的排斥相互作用可分解为三种不同的物理贡献，分别为：i) 静电相互作用；ii) 表面畸变效应；iii) 表面配位效应。上述效应在Pt(100)与Pt(110)晶面上显著减弱，因此这两种晶面上吸附氢间的相互作用更弱。在相对于可逆氢电极（Reversible Hydrogen Electrode, RHE）电位约0V时的覆盖度下，约百分之几的吸附氢可能存在于顶位位点。<br>数据简要说明：<br>文件夹"Outputs_Energies"收录了不同晶面、氢覆盖度及构型下的所有输出能量数据，涵盖包含与不包含热及振动贡献的计算结果。<br>文件夹"Outputs_CONTCAR"与"Outputs_CHGCAR"包含几何优化后的结构文件（CONTCAR）及选定的电荷密度文件（CHGCAR）。<br>文件夹"Outputs_AIMD"收录了基于DFT的从头算分子动力学得到的铂+吸附氢与水界面的轨迹文件。<br>文件夹"Inputs_geometry_opt_energies"与"Inputs_vibra_freq"包含用于VASP计算的输入文件（INCAR、KPOINT及POTCAR说明文档），分别用于几何优化与振动频率计算。<br>文件夹"Inputs_POSCAR"收录了VASP计算所用的输入结构文件（POSCAR）。<br>文件夹"Inputs_AIMD"包含用于通过CP2K生成"Outputs_AIMD"中轨迹文件的输入文件。<br>文件夹"Code_used"收录了用于数据分析的代码。<br>本数据集提供三部分内容：i) 与关联来源论文相关的全部产出数据；ii) 重复计算所需的全部信息（即所用的所有输入参数）；iii) 复刻图表所需的信息。更多详情请参见README文件。