Issue 24, 2023

Theoretical investigation of the non-metal sites of two-dimensional conjugated metal–organic frameworks based on benzenehexathiol for hydrogen evolution activity enhancement

Abstract

For electrocatalysts, the electrocatalytic activity of the non-metal sites is not negligible. We found that sulfur atoms should be the predominant active site for conjugated metal–organic frameworks (c-MOFs) based on benzenehexathiol (BHT) toward the hydrogen evolution reaction (HER). There is a “volcano”-shaped relationship between their HER activity and 3p band center of the sulfur active site. Interlayer interactions are also crucial in determining the HER activity of c-MOFs. Based on these findings, we proposed that Mo–BHT possesses excellent potential as an active HER catalyst.

Graphical abstract: Theoretical investigation of the non-metal sites of two-dimensional conjugated metal–organic frameworks based on benzenehexathiol for hydrogen evolution activity enhancement

Supplementary files

Article information

Article type
Communication
Submitted
19 yan 2023
Accepted
08 mar 2023
First published
13 mar 2023

J. Mater. Chem. C, 2023,11, 7989-7994

Theoretical investigation of the non-metal sites of two-dimensional conjugated metal–organic frameworks based on benzenehexathiol for hydrogen evolution activity enhancement

H. Yao, X. Huang, S. Li, W. Xu and J. Zhu, J. Mater. Chem. C, 2023, 11, 7989 DOI: 10.1039/D3TC00238A

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