Fig. 5: AIMD simulation with constant-potential thermodynamic integration for Cu dissolution at different potentials.
From: Alkali cation-induced cathodic corrosion in Cu electrocatalysts
Free energy gradient (purple) and free energy (green) as functions of Cu distance from the surface along the coordinate of the dissolution reaction. The gradient shows an overall monotonically increasing trend at −0.35 VRHE (a) while it shows negative local minima at −1.31 VRHE (b). Inset schematic in (a) shows that copper dissolution is inhibited at the less negative voltage of −0.35 VRHE due to the increasing gradient and high free energy barrier. Inset in (b) shows the atomic structures (with Cu distance from the surface of 0 Å, 1.5 Å, and 2.5 Å) of the copper dissolution reaction that happens at the more negative voltage of −1.31 VRHE.
