| Abstract Scope |
We present a thermodynamic model of the corrosion behavior of copper, subject to multiple environmental factors, e.g., solution pH, electrode potential, temperature, and pressure, assessed through density functional theory calculated Pourbaix diagrams. Existing discrepancies between thermodynamically predicted and electrochemically observed behaviors of copper in aqueous electrochemical conditions are addressed. Additionally, to reduce computational resources and utilize high-fidelity DFT methods, we introduce a revised correct-relative-chemical-potential (CRCP) scheme that leverages highly accurate hybrid density functionals that include non-local Fock exchange. Our work demonstrates best practices for using first principles calculations and methodologies and how to obtain new insight for the design of improved corrosion resistant materials. |