Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a density functional theory study

doi:10.1007/s11705-022-2247-y

Front. Chem. Sci. Eng.

2023, Vol. 17

Issue (5) : 570-580 https://doi.org/10.1007/s11705-022-2247-y

RESEARCH ARTICLE

Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a density functional theory study

Xin Chen^1,^2,³(

), Liang Luo¹, Shihong Huang¹, Xingbo Ge¹, Xiuyun Zhao⁴

¹. Center for Computational Chemistry and Molecular Simulation, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China
². State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China
³. Oil & Gas Field Applied Chemistry Key Laboratory of Sichuan Province, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China
⁴. Department of Applied Physics, University of Eastern Finland, Kuopio 70211, Finland

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Abstract

Recently, metal–organic frameworks are one of the potential catalytic materials for electrocatalytic applications. The oxygen reduction reaction and oxygen evolution reaction catalytic activities of heterometallic cluster-based organic frameworks are investigated using density functional theory. Firstly, the catalytic activities of heterometallic clusters are investigated. Among all heterometallic clusters, Fe₂Mn–Mn has a minimum overpotential of 0.35 V for oxygen reduction reaction, and Fe₂Co–Co possesses the smallest overpotential of 0.32 V for oxygen evolution reaction, respectively 100 and 50 mV lower than those of Pt(111) and RuO₂(110) catalysts. The analysis of the potential gap of Fe₂M clusters indicates that Fe₂Mn, Fe₂Co, and Fe₂Ni clusters possess good bifunctional catalytic activity. Additionally, the catalytic activity of Fe₂Mn and Fe₂Co connected through 3,3′,5,5′-azobenzenetetracarboxylate linker to form Fe₂M–PCN–Fe₂M is explored. Compared with Fe₂Mn–PCN–Fe₂Mn, Fe₂Co–PCN–Fe₂Co, and isolated Fe₂M clusters, the mixed-metal Fe₂Co–PCN–Fe₂Mn possesses excellent bifunctional catalytic activity, and the values of potential gap on the Mn and Co sites of Fe₂Co–PCN–Fe₂Mn are 0.69 and 0.70 V, respectively. Furthermore, the analysis of the electron structure indicates that constructing a mixed-metal cluster can efficiently enhance the electronic properties of the catalyst. In conclusion, the mixed-metal cluster strategy provides a new approach to further design and synthesize high-efficiency bifunctional electrocatalysts.

Keywords bimetallic metal–organic frameworks bifunctional electrocatalyst density functional theory oxygen reduction reaction oxygen evolution reaction

Corresponding Author(s): Xin Chen

About author:

*These authors equally shared correspondence to this manuscript.

Online First Date: 01 March 2023 Issue Date: 28 April 2023

Cite this article:

Xin Chen,Liang Luo,Shihong Huang, et al. Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a density functional theory study[J]. Front. Chem. Sci. Eng., 2023, 17(5): 570-580.

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https://academic.hep.com.cn/fcse/EN/10.1007/s11705-022-2247-y
https://academic.hep.com.cn/fcse/EN/Y2023/V17/I5/570

Fig.1 (a) Optimized configuration of Fe₃ cluster. The orange circle represents the location of the metal to be replaced. (b) Transition metals considered in this work. (c) Active sites of Fe₂Ti cluster. The blue dotted circle represents the active site.

Tab.1 ?E_species values of reaction intermediates on all possible active sites of Fe₂M clusters

Fig.2 Scaling relationships of (a) ?G_*OOH vs. ?G_*OH and (b) ?G_*O vs. ?G_*OH on Fe₂M clusters.

Fig.3 Volcano plot of η^ORR and ?η^OER as a function of ?G_*OH (the square and circle symbols represent η^ORR and ?η^OER, respectively). Taking ORR as an example, blue line: η^ORR = 0.76?G_*OH ? 0.42; orange line: η^ORR = 0.60?G_*OH ? 0.75; purple line: η^ORR = ?0.36?G_*OH ? 0.06; green line: η^ORR = ??G_*OH + 1.23.

Tab.2 HOMO, LUMO, and E_gap values of Fe₂M clusters

Fig.4 Values of ?E on Fe₂M clusters.

Fig.5 Optimal configurations of (a) Fe₂Mn–PCN–Fe₂Mn, (b) Fe₂Co–PCN–Fe₂Co, and (c) Fe₂Co–PCN–Fe₂Mn.

Tab.3 ?E_species values on Fe₂M–PCN–Fe₂M

Fig.6 Free energy diagrams of ORR and OER on (a) Fe₂Mn–PCN–Fe₂Mn, (b) Fe₂Co–PCN–Fe₂Co, (c) Mn site of Fe₂Co–PCN–Fe₂Mn, and (d) Co site of Fe₂Co–PCN–Fe₂Mn. The PDS of ORR and OER are denoted by blue and green lines, respectively.

Fig.7 (a) The number of electrons in the 3d orbital of Mn active atoms of Fe₂Co–PCN–Fe₂Mn and Fe₂Mn; (b) the number of electrons in the 3d orbital of Co active atoms of Fe₂Co–PCN–Fe₂Mn and Fe₂Co. The Fermi level is set to zero. Inset is the magnified pattern near the Fermi level.

Fig.8 DOS of d orbitals for Fe₂Mn and Fe₂Co–PCN–Fe₂Mn. The O-p refers to the p orbital of the oxygen atom of *OOH.

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