材料科学
氧气
氧还原反应
还原(数学)
氧还原
原子氧
纳米技术
结晶学
物理化学
有机化学
化学
几何学
数学
电极
电化学
作者
Pengfei Xie,Hong Zhong,Lingzhe Fang,Zhaoyuan Lyu,Wanjing Yu,Tao Li,Jiyoung Lee,Hamin Shin,Scott P. Beckman,Yuehe Lin,Shichao Ding,Il‐Doo Kim,Jin‐Cheng Li
标识
DOI:10.1002/adfm.202314554
摘要
Abstract Research on high‐efficiency and cost‐efficient catalysts for oxygen reduction reaction (ORR) is still a vital but challenging issue for commercializing metal–air batteries. Herein, a single‐molecule/atom hybrid catalyst is developed to boost the ORR, in which iron phthalocyanine molecules containing molecular Fe─N 4 moieties couple with atomic Co─N 4 sites on the surface of polyhedral carbon. Density functional theory calculations reveal that face‐to‐face laminated construction of Fe─N 4 and Co─N 4 in the hybrid catalyst can effectively modulate the electronic structure of active iron atoms and reduce the energy barrier of the rate‐determining step for ORR. As a result, this hybrid catalyst demonstrates excellent ORR performance, featuring a half‐wave potential of 0.904 V, a peak power density of 238.3 mW cm −2 for zinc–air battery, and outstanding electrocatalytic stability. This work offers a distinctive and robust molecular/atomic engineering approach to creating efficient electrocatalysts, advancing the fields of metal–air batteries.
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