Fe doping modifying electronic structure of NiSe2 for boosting electrocatalytic oxygen evolution reaction

The commercialization of hydrogen production by water electrolysis is severely hampered by the sluggish kinetics of anodic oxygen evolution reaction (OER), mainly arising from the four-electron transfer process. Electronic structure modification has been shown to be favorable for accelerating the reaction kinetics of OER by not only improving the intrinsic activity of inherent active site but also largely enhancing the electrical conductivity. Herein, we have reported a metal–organic framework (MOF)-derived strategy for the synthesis of Fe-NiSe 2 nanocatalysts. Upon combination of experimental data and theoretical analysis, it is reported that Fe doping can greatly modify the electronic structure of NiSe 2 and thus substantially promote their electrocatalytic OER performance. More importantly, it is also reported that Fe-dopant is identified as active site, meanwhile stimulating the adjacent Ni atoms as active site for OER. As a result, an overpotential of merely 277 mV is demanded for the optimal Fe-NiSe 2 nanocatalyst to achieve 10 mA cm −2 and long-term electrochemical stability for more than 35 h, which surpasses the benchmarked RuO 2 catalyst. Graphical Abstract A MOF-derived strategy has been proposed for the fabrication of Fe-NiSe 2 with modified electronic structure and porous architecture to boost electrocatalytic oxygen evolution reaction with superb catalytic performance.