Data supporting the publication: Molecular Insights into the Double-Layer Capacitance of Platinum Surfaces in Alkaline Media

This repository contains the complete computational and experimental datasets supporting the publication <em>“Molecular Insights into the Double-Layer Capacitance of Platinum Surfaces in Alkaline Media”.</em><br>The archive is organized into two complementary datasets:<br><strong>• data_AIMD.zip</strong> — Ab initio molecular dynamics simulations and analysisIncludes all input files, trajectories, processed data, and Python analysis scripts required to reproduce the computational results. Simulations were performed using ASE-generated structures, MetalWalls force-field molecular dynamics, and CP2K AIMD calculations. The dataset enables full reproduction of electrode potential calculations, capacitance analysis, hydrogen adsorption properties, and interfacial water structure descriptors.<br><strong>• data_ECHEM.zip</strong> — Experimental electrochemical measurementsContains raw and processed cyclic voltammetry, admittance, impedance (Bode), and capacitance data acquired in alkaline media using a Biologic VSP-300 potentiostat and analyzed with EC-Lab software. These datasets support the experimental capacitance trends and electrochemical characterization reported in the study.<br>Together, these datasets provide a complete, reproducible link between atomistic simulations and electrochemical measurements of double-layer capacitance at platinum–electrolyte interfaces.<br>For dataset-specific details, folder structure, and usage instructions, refer to the README files included in each archive.