2020/07/20 by Shanfu Sun, Xin Zhou, Bowen Cong +2 · 1 citation
Energy · Engineering · #Electrocatalysts for Energy Conversion #Advanced battery technologies research #Fuel Cells and Related Materials
paper · doi:10.1021/acscatal.0c01273
openalex publication_date 2020/07/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
The rational design of oxygen evolution reaction (OER) catalysts from the perspective of electronic structure is highly desirable to optimize electrocatalytic activity. Monometallic phosphides such as Ni 2 P have been shown to be active toward OER, but their performance remains unsatisfactory. Herein, guided by the theoretical mechanism study of the intrinsic high electroactivity revealed in the d-band center ( E d ) theory, the Fe-substituted Ni 2 P ((Ni x Fe 1– x ) 2 P) nanosheets grown directly on NiFe foam are designed and synthesized. As OER electrocatalysts in alkaline media, the (Ni x Fe 1– x ) 2 P nanosheets show an overpotential of 166 mV to deliver the current density of 10 mA cm –2, which is superior to the Ni 2 P and most reported transition-metal-based catalysts. Combining DFT simulations with experiments reveals that the enhanced activity results from the moderate rise in E d energy levels, which balances the adsorption and desorption capacities of the oxygen-containing intermediates (*O, *OH, and *OOH). This work supplies valuable insights for the rational design and construction of efficient doped electrocatalysts under the guidance of the d-band center theory.