Development of a quantitative down-selection descriptor for electrochemical oxidation

Thermodynamic phase diagrams serve as important tools for understanding complex aqueous processes, such as corrosion and passivation. Here, we expand upon the concept of predominance and aqueous thermodynamic stability to develop a quantitative parameter describing solid-phase formation via electrochemical oxidation. We demonstrate ease of calculability and data-sourcing from high-throughput density functional theory databases. We then use our descriptor to show how it predicts time-dependent (hydr)oxide formation consistent with experimentally grown Ni thin films subjected to variable pH and potential. Last, we propose strategies for which our parameter can be leveraged for high-throughput alloy design and compositional optimization.

 

This work relates to Department of Navy Award N00014-20-1-2368 issued by the Office of Naval Research. The United States Government has a royalty-free license throughout the world in all copyrightable material contained herein.