CoPS nanoparticles encapsulated with S, P, N tri-doped carbon material (SPNC) were proposed as bifunctional electrocatalyst of oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) derived from zeolitic imidazolate framework-67. Density functional theory calculations consistently revealed that P element in CoPS@SPNC improves the electrical conductivity and reduces OH∗ hydrogenation energy barrier on Co sites, thereby facilitating the overall ORR/OER activities. A flexible Zn–air battery with CoPS@SPNC delivered an overpotential of 0.49 V, an energy efficiency above 80%, and a discharge voltage of 1.29 V at 2 mA cm−2 for 80 h.
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