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Updated: Sep 24, 2025

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
Published on: August 17, 2016
A Synergistic effect on the atomic cluster M4 supported on MN4-graphene (M = Fe, Ni) for the hydrogen evolution
Jiake Cui1, Xiaojing Liu1, Yongxue Wei1
1Engineering Research Center of Advanced Functional Material Manufacturing of Ministry of Education, Zhengzhou University, Zhengzhou 450001, China. xjshen85@zzu.edu.cn.
Abstract:
The development of stable and efficient non-noble metal catalysts for the hydrogen evolution reaction (HER) can greatly promote the utilization of hydrogen energy. Herein, we investigated four potential model catalysts of the atomic cluster M4 supported on MN4-graphene substrates (M = Fe, Ni) from first-principles, i.e., Fe4@FeN4-Gr, Fe4@NiN4-Gr, Ni4@FeN4-Gr and Ni4@NiN4-Gr, respectively. Using density functional theory (DFT) calculations, the synergistic effect enhances the stability and HER activity of these supported M4@MN4-Gr. It is found that the Gibbs free energy of hydrogen adsorption (ΔGH*) of Ni4@FeN4-Gr is only -0.168 eV with the best exchange current. We further explored the pH effect on the HER performance and determined the ideal pH range of these potential model catalysts. Four model catalysts can follow the Volmer-Tafel pathway if considering the implicit solvation effect. These results provide an effective guidance for the rational design of electro-catalysts.
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