“…As indicated by the DFT calculations, K + could not only lower the free energy change (Δ G ) for the potential-determining step (PDS) (Figure a) but also inhibit the proton transfer from the bulk solution to the electrode surface (Figure b), which contributed to a selective N 2 RR process with an extremely high FE of 66% . The alloying strategy was further developed to synthesize BiNi and Pd 3 Bi electrocatalysts, which could optimize the adsorption and activation of N 2 . , Apart from low-valence metallic Bi, many bismuth-based compounds have been explored for electrocatalytic N 2 RR, such as Bi 2 O 3 , − Bi 2 S 3 , , Bi 2 Te 3 , Bi/Bi 2 O 2 CO 3, Bi 2 WO 6 , , Bi 2 MoO 6 , BiVO 4 , Bi 4 V 2 O 11 , and Bi 25 FeO 40 . However, fully oxidized Bi is inactive for electrocatalytic N 2 RR, as indicated by DFT calculation .…”