Fig. 4: Mechanistic investigation of Suzuki cross-coupling over Pd1 ASAC.
From: Defying the oxidative-addition prerequisite in cross-coupling through artful single-atom catalysts
a DFT-calculated reaction pathway and the corresponding energy profile. b CDOS for the 4d-orbitals of Pd with different coordination configurations and their d-orbital center positions. c DOS for the 5d-orbitals of Ce with different coordination configurations.
