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- Title
Molecular Fe─N<sub>4</sub> Moieties Coupled with Atomic Co─N<sub>4</sub> Sites Toward Improved Oxygen Reduction Performance.
- Authors
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; Li, Jin‐Cheng
- 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.
- Subjects
MOIETIES (Chemistry); DENSITY functional theory; OXYGEN reduction; ACTIVATION energy; POWER density; IRON
- Publication
Advanced Functional Materials, 2024, Vol 34, Issue 32, p1
- ISSN
1616-301X
- Publication type
Article
- DOI
10.1002/adfm.202314554