Oxygen evolution reaction (OER) mechanism under alkaline and acidic conditions

Abstract Density functional theory (DFT) simulations of the oxygen evolution reaction (OER) are considered essential for understanding limitations water splitting. Most DFT calculations OER use an acidic mechanism and standard hydrogen electrode (SHE) as reference electrode. However, experimental studies usually carried out under alkaline conditions using reversible (RHE) The difference between in experiment is then taken into account by applying a pH-dependent correction factor to latter. As, however, mechanisms quite different, it not clear priori whether simple can this difference. We derive paper step simulate based on explain process with RHE compare catalysis highlight roles SHE. Our detailed analysis validates current literature explains differences mechanisms.