1. Molecular Fe─N4 Moieties Coupled with Atomic Co─N4 Sites Toward Improved Oxygen Reduction Performance.
- Author
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Xie, Peng‐Fei, Zhong, Hong, Fang, Lingzhe, Lyu, Zhaoyuan, Yu, Wan‐Jing, Li, Tao, Lee, Jiyoung, Shin, Hamin, Beckman, Scott P., Lin, Yuehe, Ding, Shichao, Kim, Il‐Doo, and Li, Jin‐Cheng
- Subjects
MOIETIES (Chemistry) ,DENSITY functional theory ,OXYGEN reduction ,ACTIVATION energy ,POWER density ,IRON - 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─N4 moieties couple with atomic Co─N4 sites on the surface of polyhedral carbon. Density functional theory calculations reveal that face‐to‐face laminated construction of Fe─N4 and Co─N4 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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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