Regulating the d-Band Center of Metal–Organic Frameworks for Efficient Nitrate Reduction Reaction and Zinc-Nitrate Battery

The electrochemical reduction of nitrate ions to valuable ammonia enables the recovery of nitrate pollutants from industrial wastewater, thereby synchronously balancing the nitrogen cycle and achieving NH3 production. However, the currently reported electrocatalysts still suffer from the low NH3 yield rate, NH3 Faradaic inefficiency, and NH3 partial current density. Herein, a strategy based on the regulation of the d-band center by Ru doping is presented to boost ammonia production. Theoretical calculations unravel that the Ru dopant in Ni metal–organic framework shifts the d-band center of the neighboring Ni sites upward, optimizing the adsorption strength of the N-intermediates, resulting in greatly enhanced…

• NN
  National Natural Science Foundation of China

  Awards: 22371296, 22005268, 22309039
• TS
  Taishan Scholar Project of Shandong Province

  Award: tsqn202306126