Elucidating the impact of oxygen functional groups on the catalytic activity of M–N4–C catalysts for the oxygen reduction reaction: a density functional theory and machine learning approach

While current experimental and computational studies often concentrate on introducing external structures or idealized MN 4 models, we emphasize the often-overlooked impact of inherent OGs within the carbon structure of MN 4 materials, presenting a new perspective on their catalytic activity origin.