On the Role of Pd Ensembles in Selective H₂O₂ Formation on PdAu Alloys

Abstract

We present the role of Pd ensembles in the selective direct synthesis of H 2 O 2 from H 2 and O 2 on a PdAu alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H 2 O 2 formation is strongly affected by the spatial arrangement of Pd and Au surface atoms. In particular, Pd monomers surrounded by less active Au atoms that suppress O−O bond scission are primarily responsible for the significantly enhanced selectivity toward H 2 O 2 formation on PdAu alloys compared to that on the monometallic Pd and Au counterparts.