Orbital coupling of hetero-diatomic nickel-iron site for bifunctional electrocatalysis of CO2 reduction and oxygen evolution

Zhiping Zeng, Li Yong Gan, Hong Yang (), Xiaozhi Su, Jiajian Gao, Wei Liu, Hiroaki Matsumoto, Jun Gong, Junming Zhang, Weizhen Cai, Zheye Zhang, Yibo Yan, Bin Liu () and Peng Chen ()
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Zhiping Zeng: Sun Yat-sen University
Li Yong Gan: Chongqing University
Hong Yang: Suzhou University of Science and Technology
Xiaozhi Su: CAS
Jiajian Gao: Nanyang Technological University
Wei Liu: Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Hiroaki Matsumoto: Hitachi High-Technologies (Shanghai) Co. Ltd.
Jun Gong: Nanyang Technological University
Junming Zhang: Nanyang Technological University
Weizhen Cai: Nanyang Technological University
Zheye Zhang: Nanyang Technological University
Yibo Yan: Northwestern Polytechnical University
Bin Liu: Nanyang Technological University
Peng Chen: Nanyang Technological University

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract While inheriting the exceptional merits of single atom catalysts, diatomic site catalysts (DASCs) utilize two adjacent atomic metal species for their complementary functionalities and synergistic actions. Herein, a DASC consisting of nickel-iron hetero-diatomic pairs anchored on nitrogen-doped graphene is synthesized. It exhibits extraordinary electrocatalytic activities and stability for both CO2 reduction reaction (CO2RR) and oxygen evolution reaction (OER). Furthermore, the rechargeable Zn-CO2 battery equipped with such bifunctional catalyst shows high Faradaic efficiency and outstanding rechargeability. The in-depth experimental and theoretical analyses reveal the orbital coupling between the catalytic iron center and the adjacent nickel atom, which leads to alteration in orbital energy level, unique electronic states, higher oxidation state of iron, and weakened binding strength to the reaction intermediates, thus boosted CO2RR and OER performance. This work provides critical insights to rational design, working mechanism, and application of hetero-DASCs.

Date: 2021
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DOI: 10.1038/s41467-021-24052-5

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