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Research Article

Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction

Ruihu Lu1,§, Chenxi Quan1,§, Chengyi Zhang1,2,§, Qiu He1, Xiaobin Liao1( ), Zhaoyang Wang1( ), Yan Zhao1,2( )
State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China
The Institute of Technological Sciences, Wuhan University, Wuhan 430072, China

§ Ruihu Lu, Chenxi Quan, and Chengyi Zhang contributed equally to this work.

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Graphical Abstract

Axial coordination is an effective avenue to improve oxygen reduction reaction (ORR). Here, we developed a simply but useful descriptor for quantifying the axial coordination effects of penta-coordinated Fe-N-C catalysts for highly effective catalytic ORR.

Abstract

Developing highly active iron-nitrogen-carbon catalysts for electrocatalytic oxygen reduction reactions (ORR) is pivotal to future energy technology. The penta-coordinated Fe-N-C with an augmented activity toward the oxygen reduction has been regarded as one of the promising candidates to replace platinum-based ORR catalysts. However, the lack of pertinent fundamental understanding hinders further optimizing the catalytic activity of such catalysts. Herein, through density functional theory (DFT) calculations, we systematically investigated the catalytic activity and ligand/metal coordination effects of 17 penta-coordinated Fe-N-C catalysts (labeled as FeNC-Xs, X denotes axial ligand). Our results not only show the theoretical overpotential of FeNC-Xs is lower than that of conventional tetra-coordinated Fe-N-C catalysts (labeled as FeNC), verifying the preeminent performance of FeNC-Xs, but also further indicate that the axial coordination effect of X ligands can decrease the orbital hybridization of Fe active center with ORR-relevant intermediates, sequentially accelerating the ORR. More importantly, we reveal that the catalytic activity of FeNC-Xs increases with a decreased electronegativity of X ligands, which can be utilized to describe the axial coordination effect for FeNC-Xs. These findings can deeply advance the understanding of penta-coordinated iron-nitrogen-carbon catalysts, which provide timely guidelines for designing optimum Fe-N-C based catalysts.

Keywords

iron-nitrogen-carbon catalystsaxial ligandsfirst-principles calculationsoxygen reduction reactionsorbital hybridization

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Nano Research
Volume 15 Issue 7,
July 2022
Pages 6067-6075
DOI: 10.1007/s12274-022-4318-2
Cite this article:
Lu R, Quan C, Zhang C, et al. Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction. Nano Research, 2022, 15(7): 6067-6075. https://doi.org/10.1007/s12274-022-4318-2
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Received: 14 December 2021
Revised: 17 February 2022
Accepted: 11 March 2022
Published: 04 May 2022
© Tsinghua University Press 2022
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