Solvation Corrections. In this work, ∆E solv is modeled by a solvation correction of -0.30 eV applied to the free energy of the MP(OH) and MP(OOH) intermediates, as implemented in previous works. Recent benchmarking has shown that such a correction may underestimate the solvation energy of the MP(O) intermediate for single-atom catalysts relative to implicit and explicit solvent models. Nevertheless, the use of a simple, functional-independent solvent model eliminates the need to validate implicit or explicit solvation models, while allowing comparison to earlier studies using the correction.