Atomic Pd on Graphdiyne/Graphene Heterostructure as Efficient Catalyst for Aromatic Nitroreduction

Abstract With the maximum atom‐utilization efficiency, single atom catalysts (SACs) have attracted great research interest in catalysis science recently. To address the following key challenges for the further development of SACs: i) how to stabilize and avoid the aggregation of SACs, ii) how to enhance the specific surface area and conductivity of supports, and iii) how to achieve scalable mass production with low cost, a SAC consisting of single Pd atoms anchored on well‐designed graphdiyne/graphene (GDY/G) heterostructure (Pd 1 /GDY/G) is synthesized. Pd 1 /GDY/G exhibits high catalytic performance, as demonstrated by the reduction reaction of 4‐nitrophenol. Furthermore, density functional theory calculation indicates that graphene in the GDY/G heterostructure plays a key role in the enhancement of catalytic efficiency owing to the electron transfer process, deriving from the gap between the Fermi level of graphene and the conduction band minimum of GDY. The GDY/G heterostructure is a promising support for the preparation of extremely efficient and stable SACs, which can be used in a broad range of future industrial reactions.