Confined Mn Single‐Atom Anchoring on Fullerene Monolayers With Enhanced Electron‐Buffering for Selective CO Electroreduction

ABSTRACT The present work investigated the binding of atomically dispersed transition metals to the 2D fullerene quasihexagonal phase C 60 (qhp‐C 60 ) framework and the catalytic performance of the corresponding single/dual‐sided single‐atom catalysts for CO electroreduction by means of density functional theory calculations. Compared to isolated C 60 molecules, the qhp‐C 60 framework not only effectively inhibits metal aggregation through its unique confining nanocages and stronger metal–substrate interactions, but also enhances the catalytic activity and selectivity by a more efficient electron‐buffering effect. Among all the metal centers examined, Mn was identified as the most promising candidate for selective CO‐to‐methane conversion.