Issue 35, 2021

Photo-assisted high performance single atom electrocatalysis of the N2 reduction reaction by a Mo-embedded covalent organic framework

Abstract

The development of highly efficient, low cost and environment-friendly solutions for the conversion of nitrogen gas to ammonia under ambient conditions has great industrial and academic significance. Single-atom catalysis (SAC) is recognized to have high potential in this area due to its rich chemical and physical properties. In this work, we proposed a Mo atom anchored covalent organic framework (MoPc-TFPN) for photo-assisted electrocatalysis of the N2 reduction reaction using first-principles calculations. Our theoretical results demonstrated that this MoPc-TFPN catalyst has a considerably low onset potential of −0.24 V, which is comparable to or better than those of widely used noble catalysts. Because Mo denotes electrons to the Pc-TFPN substrate, the positive charged Mo has low binding affinity to H, thus greatly suppressing the competing hydrogen evolution reaction (HER). More importantly, the MoPc-TFPN has appropriate band edges with high light-absorption efficiency, which could be beneficial to improve the electrocatalytic efficiency of the NRR. This work uncovers a promising strategy for nitrogen fixation by photo-enhanced electrocatalysis under ambient conditions which could combine the ultimate functions of 2D semiconducting nanostructures for high performance catalysis.

Graphical abstract: Photo-assisted high performance single atom electrocatalysis of the N2 reduction reaction by a Mo-embedded covalent organic framework

Supplementary files

Article information

Article type
Paper
Submitted
31 Mär 2021
Accepted
21 Jun 2021
First published
23 Jun 2021

J. Mater. Chem. A, 2021,9, 19949-19957

Photo-assisted high performance single atom electrocatalysis of the N2 reduction reaction by a Mo-embedded covalent organic framework

J. Wang, Z. Zhang, S. Qi, Y. Fan, Y. Yang, W. Li and M. Zhao, J. Mater. Chem. A, 2021, 9, 19949 DOI: 10.1039/D1TA02691G

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