Data supporting the publication: Molecular Insights into the Double-Layer Capacitance of Platinum Surfaces in Alkaline Media
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This repository contains the complete computational and experimental datasets supporting the publication “Molecular Insights into the Double-Layer Capacitance of Platinum Surfaces in Alkaline Media”. The archive is organized into two complementary datasets: • data_AIMD.zip — 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. • data_ECHEM.zip — 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. Together, these datasets provide a complete, …
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