Data for Correlating Surface Adsorbate Configuration and Electrochemical Performance of IrO2 during Seawater-relevant Electrolysis

The dataset covers the research data with the title "Correlating Surface Adsorbate Configuration and Electrochemical Performance of IrO2 during Seawater-relevant Electrolysis". The provided data include the structures to build the surface Pourbaix diagram, the reaction intermediates during the reaction, the AIMD simulations for key steps, the KMC simulations under different potential and pH values, and the correlation between activity/selectivity and surface configuration as discussed in the manuscript.