Atomically precise Au8Pd1(DPPF)42+ catalyst orchestrates the synthesis and utilization of hydrogen peroxide

Atomically precise metal clusters that merge structural clarity, functional modularity, and tunable spatial programmability have gained momentum over the past decade. Here, we report the catalysis of an atomically precise Au8Pd1(DPPF)42+ (DPPF = 1,1’-bis(diphenylphosphino)ferrocene) cluster in the synthesis and utilization of hydrogen peroxide. The cluster shows a concerto-like synergy of metal core and surface ligand in the entire catalytic process, in which the metal core catalyzes the reaction of formic acid and oxygen to produce H2O2, and subsequently DPPF ligands work with the core to drive the conversion of H2O2 into hydroxyl radicals. Notably, with the computational fluid dynamics simulation assistance, the heterogeneous catalyst from the assembly of Au8Pd1(DPPF)42+ clusters into mesoporous Al2O3 monolith enables continuous generation and utilization of H2O2 performed in the fixed-bed reactor. This work offers an alternative route for the efficient upgrading of H2O2 synthesis and application. Atomically precise metal clusters that combine structural clarity, functional modularity, and spatial programmability are becoming increasingly relevant. Here, the authors report the synthesis and applications of the cluster-based Au8Pd1(DPPF)42+/Al2O3 catalyst for hydrogen peroxide generation.