Frontier molecular orbital theory aids singleatom catalyst design
Apr 02, 2025
Single-atom catalysts (SACs), with their excellent metal atom utilization and unique physicochemical properties, hold promise for broad applications, especially in heterogeneous catalysis and energy conversions. Essentially, the activity and stability of SACs are governed by the pair of metal-adsorb
ate and metal-support interactions. However, the rationale of these interactions with their catalytic performance of SACs in nature and a unified theoretical model to describe both activity and stability remain elusive. ...read more read less