Electronic Structure Engineering in NiFe Sulfide via A Third Metal Doping as Efficient Bifunctional OER/ORR Electrocatalyst for Rechargeable Zinc‐Air Battery

Abstract Ti, V, Cr, Mn, Co, and Cu, have been investigated as a third dopant in NiFe sulfide for enhanced oxygen evolution reaction (OER)/oxygen reduction reaction (ORR). The effects of dopant on surface electronic structure, conductivity, and thermodynamic barrier of reaction are addressed and discussed. For the OER, X‐ray photoelectron spectroscopy analysis shows that electron transferring from the Ni to the dopants enhances the catalytic performance of the sulfide. Cu doped NiFe sulfide exhibits the best OER performance. For the ORR, density functional theory calculation indicates that Ti, V, Mn, Co, and Cu upshift the d‐band center (ɛ d ), while Cr downshifts the ɛ d . Among the dopants, V leads to…

• NS
  National Science and Technology Council

  Awards: NSTC112‐2218‐E‐006‐021, NSTC 112‐2224‐E‐006‐003
• NS
  National Science and Technology Council

  Award: NSTC 112-2224-E-006-003