Various Atomic Configurations of Iron Dual‐Atom Catalysts on N‐Doped Carbon Supports for HER

ABSTRACT The atomic configurations of Fe DACs on N‐doped carbon supports (Fe 2 N 4–8 ) play a critical role in dictating their hydrogen evolution reaction (HER) activity. The Bader charge of H * atom, Bader charge per Fe atom, and magnetic moment per Fe atom serve as good descriptors for the variation in the hydrogen adsorption free energy (Δ G H* ) of Fe 2 N 4–8 , yielding R 2 values of 0.97, 0.84, and 0.69, respectively. A high Bader charge per Fe atom, which indicates a high valence state of the Fe atom, would cause less electron transfer to the H * atom and a low magnetic moment. The Fe 2 N 7 and Fe 2 N 8 DACs are promising HER catalysts, combining the flexibility of multisite catalysis with single‐atom economy via atomic cooperation.