Atomically dispersed metal heterogeneous catalysts (ADHCs) possessing maximum metal dispersion have attracted extensive attentions in material and energy-related fields. Previous studies mainly focused on the material synthesis and characterization of the ADHC, while the relation between material structures and performances is rarely addressed. To understand the structure-performance relationship in this type of catalysts at atomic scale, we focus, in this review, on the recent studies of the coordination environment and how it affects the performances of atomically dispersed metal heterogeneous catalysts. We consider supported atomically dispersed metal complexes, atomically dispersed metal/metal oxide catalysts and single atom alloy catalysts, evaluating performance in both thermocatalysis and electrocatalysis. This review aims to build the relationship existed between the coordination structures of the metal single atoms and the performances of the atomically dispersed catalysts. We also provide a perspective to guide the future development of this field.

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