where 𝛽 is a symmetric factor, which was assumed to be 0. . In this theoretical framework, we used 0.3 eV of the constant activation energy for deprotonation steps . A general approach to computationally investigate catalytic activities of electrocatalysts is to calculate the limiting potential (UL), defined as the minimum potential to make all reaction steps downhill in the case of oxidation reactions . In this computational framework, electrochemical (de)protonation barriers are usually assumed to be surmountable (< 0.7 eV at 298 K) when UL is applied, as evidenced by qualitative agreements between computational and experimental results for various electrochemical reactions . This purely thermodynamic approach has been proved to be successful in reproducing experimental results and useful for providing catalyst design strategies .