Data underlying the publication: A comprehensive model for the electric double layer of stepped platinum electrodes

The data in this repository supplements the publication listed under "Linked source". Objective: Understand the potential of zero charge (PZC) and effect of step-induced pseudocapacitances on stepped Pt(111) electrodesExperiment: Capacitance measurement for stepped Pt(111) electrodes with 110- and 100-type steps using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS)Calculations: Ab-initio molecular dynamics (AIMD) simulations of metal/water interfaces where the metal consists of 110-type stepped Pt electrodes with and without adsorbates at the steps. These simulations give insight into the double layer structure and the potential of zero charge obtained in the simulations.Density functional theory (DFT) calculations to compute the workfunction of 110-type stepped Pt electrodes (with and without OH adosorbates at the steps)Continuum models to simulate the capacitance curves of stepped Pt electrodes Brief description of data: Data_theoretical: input, output (including trajectory files and information on the Fermi energy and bulk water potential) and data analysis scripts for the theoretical calculations. See README.txt in the folder for more details.Figure_exp and Figure_theoretical: contain all the data to plot the Figures in the linked paper 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.