articleAngewandte Chemie International EditionOct 30, 2020Closed access

Atomic‐Level Modulation of Electronic Density at Cobalt Single‐Atom Sites Derived from Metal–Organic Frameworks: Enhanced Oxygen Reduction Performance

YCYuanjun ChenRGRui GaoSJShufang JiHLHaijing LiKTKun Tang

Tsinghua University · Inner Mongolia University · +4 more institutions

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Abstract

Abstract Demonstrated here is the correlation between atomic configuration induced electronic density of single‐atom Co active sites and oxygen reduction reaction (ORR) performance by combining density‐functional theory (DFT) calculations and electrochemical analysis. Guided by DFT calculations, a MOF‐derived Co single‐atom catalyst with the optimal Co 1 ‐N 3 PS active moiety incorporated in a hollow carbon polyhedron (Co 1 ‐N 3 PS/HC) was designed and synthesized. Co 1 ‐N 3 PS/HC exhibits outstanding alkaline ORR activity with a half‐wave potential of 0.920 V and superior ORR kinetics with record‐level kinetic current density and an ultralow Tafel slope of 31 mV dec −1 , exceeding that of Pt/C and almost all…

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Topics & keywords

Topics
Keywords
  • Tafel equation
  • Density functional theory
  • Catalysis
  • Cobalt
  • Electrochemistry
  • Atom (system on chip)
  • Chemistry
  • Metal
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