Issue 17, 2023

Two-dimensional conductive metal–organic frameworks as efficient electrocatalysts for oxygen evolution and reduction reactions

Abstract

It is vital to search for efficient and stable oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) electrocatalysts for the development of metal–air batteries. Herein, we systematically investigated a series of TMNxO4−x-HTC (TM = Fe, Co, Ni, Ru, Rh, Pd, Ir and Pt; x = 0–4; HTC = hexatribenzocyclyne) analogs of two-dimensional (2D) electrically conductive metal–organic frameworks (MOFs) as potential electrocatalysts for the OER and ORR by using density functional theory calculations. The calculated results exhibit good thermodynamic and electrochemical stabilities of the designed TMNxO4−x-HTC. The OER and ORR catalytic activity of the designed catalyst is governed by the interaction strength between the intermediates and the catalyst, and this interaction can be tuned by adjusting TM atoms and the local coordination number of N/O atoms. CoN3O1-HTC is found to be the best OER catalyst with an overpotential ηOER of 0.29 V, and RhN2O2-HTC exhibits the lowest ORR overpotential ηORR of 0.20 V. Importantly, RhO4-HTC, RhN2O2-HTC and CoN1O3-HTC are predicted as efficient bifunctional catalysts for the OER and ORR. Moreover, the kinetics simulation verifies the four-electron ORR pathway with high activity and selectivity toward H2O production. The results not only contribute to designing and searching for efficient OER and ORR electrocatalysts but shed light on the opportunities to explore electrochemical applications based on 2D MOF materials.

Graphical abstract: Two-dimensional conductive metal–organic frameworks as efficient electrocatalysts for oxygen evolution and reduction reactions

Supplementary files

Article information

Article type
Research Article
Submitted
13 Jun 2023
Accepted
14 Jul 2023
First published
18 Jul 2023

Inorg. Chem. Front., 2023,10, 5044-5052

Two-dimensional conductive metal–organic frameworks as efficient electrocatalysts for oxygen evolution and reduction reactions

Y. Zhou, L. Sheng, L. Chen, Q. Luo, W. Zhao, W. Zhang and J. Yang, Inorg. Chem. Front., 2023, 10, 5044 DOI: 10.1039/D3QI01112G

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