Issue 19, 2025

Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution

Abstract

Carbon materials containing sp2 C have been widely discussed as single-atom catalyst supports while diamond with pure sp3 C has not been studied as supports yet. Here we performed density functional theory (DFT) calculations to screen a group of diamond-supported transition-metal single-atom catalysts for the hydrogen evolution reaction (HER). We modelled metals supported on a pristine surface and in single-vacancy and double-vacancy forms of diamond (111) and discussed their stability. Cr and Co in the single-vacancy form, as well as Sc, Ti, Cr, Mn, Fe, and Co in the double-vacancy form were predicted to have relatively high HER activity levels.

Graphical abstract: Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution

Supplementary files

Article information

Article type
Communication
Submitted
05 Mar 2025
Accepted
17 Apr 2025
First published
06 May 2025

Phys. Chem. Chem. Phys., 2025,27, 9949-9953

Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution

S. Qin, K. Ding, K. Zheng, B. Ji, Y. Zheng and Y. Tang, Phys. Chem. Chem. Phys., 2025, 27, 9949 DOI: 10.1039/D5CP00870K

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