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Abstract The control of surface and interface structures in nanocatalysts is a promising strategy for enhancing catalytic performance, but significant challenges persist in achieving precisely designed active sites or environments on the surface/interface of fully protected metal nanoclusters. In this study, we report the construction of an exposed Au atom on Au(111) and the formation of a unique surface/interface environment on the Au 52 cluster via a cyclopentanethiol‐etching strategy. Theoretical calculations and in situ attenuated total reflection infrared adsorption spectroscopy reveal that the exposed Au atom facilitates CO 2 activation, while the tailored surface/interface environment promotes the accumulation of strongly hydrogen‐bonded water, which can be validated by the molecular dynamic simulation, thus enhancing proton transfer and suppressing hydrogen evolution reaction (HER). Notably, the surface/interface‐modified Au 52 cluster showcases high activity, selectivity, and durability across pH‐universal (acidic, neutral, and alkaline) electrolytes, providing new insights for designing high‐performance electrocatalysts at atomic level.
Guan et al. (Sun,) studied this question.