Implications for Corrosion Inhibition of Electrochemical Interfaces Through Atomistic Insights into Phosphate Thin Film Growth on Lead-Containing Materials

Integrating modeling of surface coatings with electrochemical interface dynamics can offer valuable insights into the fundamental mechanisms that govern the stability and effectiveness of phosphate coatings. This approach not only advances our knowledge of phosphate-based coatings but also contributes to the broader field of surface coating modeling. The implications extend to various technologies involving surface coatings, such as energy storage systems, fuel cells, and electrolysis, where optimized coatings can significantly enhance performance and durability. In this study, we investigate the interfacial processes involved in the growth of phosphate thin films on lead-containing materials, with the goal of designing more effective corrosion inhibitors and improving the performance of electrochemical interfaces. Using density functional theory (DFT) and thermodynamic simulations, we model the adsorption and growth of phosphate films on PbO and PbCO₃ surfaces, examining the effects of pH, temperature, concentration, and applied potential on these processes. Our research provides a detailed atomistic understanding of how phosphate films interact with lead-containing materials, revealing the critical factors that influence their efficacy as corrosion inhibitors. We discuss how our findings can be leveraged to develop improved surface coatings and electrochemical interfaces, addressing key challenges and advancing the design of more efficient and durable systems.