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The electrocatalytic hydrogen evolution reaction (HER) of a given metal catalyst is intrinsically related to its electronic structure, which is difficult to alter for further improvement. Recently, it was discovered that the density of grain boundaries (GBs) is mechanistically of great importance for catalytic activity, implying that GBs are quantitatively correlated with the active sites in the HER. Here, by modeling the atomistic structure of GBs on a Au(110) surface, we find that HER performance is greatly enhanced by Au GBs, suggesting the feasibility of the HER mediated by GBs. The promoted HER performance is due to an increase in the capability of binding adsorbed hydrogen on the sites around GBs. A Au catalyst with a dominantly exposed (110) plane is synthesized, where considerable GBs exist for experimental verification. It is found that HER activity is inherently correlated with the density of the GBs in Au NPs. The improvement in HER activity can be elucidated from the geometrical and electronic points of view; the broken local spatial symmetry near a GB causes a decrease in the coordination numbers of the surface sites and the shift up of the d–band center, thereby reducing the limiting potential for each proton−electron transfer step. Our finding represents a promising means to further improve the HER activity of a catalyst.

Grain Boundary—A Route to Enhance Electrocatalytic Activity for Hydrogen Evolution Reaction