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Updated: May 15, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution
Sheng Qin1, Ke Ding1, Kaiye Zheng1,2
1Advanced Energy Storage Technology Research Center, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, China. bf.ji@siat.ac.cn.
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.
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