Electrocatalytic Nitrogen Fixation on Metal Tellurides Boosted by Multiple Promoted-Synergetic Effects of Telluride

To date, the development of the nitrogen reduction reaction (NRR) electrocatalysts to achieve high ammonia production at low overpotentials is insufficient. Here, Sb2Te3 displays notable electrochemical NRR performance at 0 V (versus RHE), with an ammonia yield rate of 13.8 μg h−1 cm−2 and a faradic efficiency of 27.7% (the highest yield rate at low overpotentials reported, to the best of our knowledge). Sb2Te3 is also stable over 50 h. Density functional theory (DFT) calculations disclose that there are multiple promoted-synergetic effects in telluride. Tellurium sites can modulate the electronic structure of catalysts to drive nitrogen adsorption on antimony sites. Tellurium sites also allow surface hydrogenation to suppress hydrogen evolution, facilitate the reduction of nitrogen into ∗NNH (the rate-determining step) in NRR, and accelerate the desorption of NH3. The other tellurides (CoTe2, CdTe, and Bi3Te4) also show high NRR performance at low overpotentials, implying that such multiple promoted-synergism may be generalized.