d Band Links Frontier Orbitals and Charge Carrier Dynamics of Single-Atom Cocatalyst-Aided Photocatalytic H Production.

The Cu single-atom catalyst (SAC) supported on TiO exhibits outstanding efficacy in photocatalytic hydrogen evolution. The precise operational mechanism remains a subject of ongoing debate. The focus resides with the interplay linking heightened catalytic activity, dynamic valence state alterations of Cu atoms, and their hybridization with HO orbitals, manifested in catalyst color changes.