Issue 23, 2023

Bimetallic conjugated metal–organic frameworks as bifunctional electrocatalysts for overall water splitting

Abstract

Stable, high-efficiency, and highly active electrocatalysts are critical for the conversion of renewable energy through overall water splitting. Our first-principles calculations identify two-dimensional conjugated metal–organic frameworks (2D c-MOFs) with dual metal sites as promising candidates for this process. Among them, PcCo-O8-Rh stands out as the best catalyst, with Rh serving as the active site for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), resulting in a low ηHER/ηOER of −0.19/0.25 V. Our findings suggest that the HER/OER activity of PcTM-O8-TM′ can be optimized through tensile strain, as it is related to the absorption strength of intermediates and the d-band center (εd) of the TM atom. This study presents a new family of 2D c-MOFs as high-performance bifunctional electrocatalysts for overall water splitting, paving the way towards sustainable energy conversion.

Graphical abstract: Bimetallic conjugated metal–organic frameworks as bifunctional electrocatalysts for overall water splitting

Supplementary files

Article information

Article type
Paper
Submitted
28 Feb 2023
Accepted
19 May 2023
First published
19 May 2023

Nanoscale, 2023,15, 10149-10158

Bimetallic conjugated metal–organic frameworks as bifunctional electrocatalysts for overall water splitting

T. L. Wan, J. Liu, X. Tan, M. Liu, S. Smith and L. Kou, Nanoscale, 2023, 15, 10149 DOI: 10.1039/D3NR00938F

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