Cobalt phosphosulfide nanoparticles encapsulated into heteroatom-doped carbon as bifunctional electrocatalyst for Zn−air battery

Xiaolong Xu, Shuo Wang, Shiquan Guo, Kwan San Hui, Jiameng Ma, Duc Anh Dinh, Kwun Nam Hui, Hao Wang, Lipeng Zhang, Guowei Zhou

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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.
Original languageEnglish
Article number100027
JournalAdvanced Powder Materials
Issue number3
Early online date23 Dec 2021
Publication statusPublished - Jul 2022


  • Bifunctional electrocatalyst
  • Heteroatom doping
  • Zeolitic imidazolate framework
  • Zn–air battery

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