DataVXAdvanced Functional MaterialsPaper
journal article·2024-08Open access

Molecular Fe─N4 Moieties Coupled with Atomic Co─N4 Sites Toward Improved Oxygen Reduction Performance

Peng‐Fei Xie, Hong Zhong, Lingzhe Fang, Zhaoyuan Lyu, Wan‐Jing Yu, Tao Li, Jiyoung Lee, Hamin Shin, Scott P. Beckman, Yuehe Lin, Shichao Ding, Il‐Doo Kim, Jin‐Cheng Li

Advanced Functional Materials· Volume 34· Issue 32
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Source abstract

Abstract

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.
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Research context

Energy storageCompositesCatalysis & surfaces

OpenAlex topics: Electrocatalysts for Energy Conversion · Fuel Cells and Related Materials · Advanced battery technologies research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Faculty of Chemical Engineering Yunnan Provincial Key Laboratory of Energy Saving in Phosphorus Chemical Engineering and New Phosphorus Materials Kunming University of Science and Technology Kunming 650500 China

School of Mechanical and Materials Engineering Washington State University Pullman WA 99164 USA

Department of Chemistry and Biochemistry Northern Illinois University 1425 W. Lincoln Hwy. DeKalb IL 60115 USA

School of Metallurgy and Environment Central South University Changsha 410083 China

X‐ray Science Division Argonne National Laboratory 9700 South Cass Avenue Lemont IL 60439 USA

Department of Chemical and Biological Engineering Northwestern University Evanston IL 60208 USA

Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology Daejeon 34141 Republic of Korea

Funding

National Natural Science Foundation of China · Applied Basic Research Foundation of Yunnan Province

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