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Updated: Jul 26, 2025
Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Two-dimensional MN4 materials as effective multifunctional electrocatalysts for the hydrogen-evolution,
Xian Zhang1, Zhifen Luo1, Jiayi Fan2
1State Key Laboratory of Solidification Processing, Center for Advanced Lubrication and Seal Materials, School of Material Science and Engineering, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, China. xlfan@nwpu.edu.cn.
Novel MN4 monolayers show promise as multifunctional catalysts for hydrogen evolution, oxygen evolution, and oxygen reduction reactions. The IrN4 and CoN4 monolayers exhibit high catalytic activity, paving the way for advanced electrocatalysis.
Area of Science:
- Materials Science
- Catalysis
- Surface Chemistry
Background:
- Two-dimensional (2D) materials with confined single atoms (SAs), like M-N-C, combine the benefits of 2D materials and single-atom catalysts (SACs).
- A new class of 2D materials, MN4 monolayers, featuring a uniform M-N4 moiety, has been proposed.
Purpose of the Study:
- To investigate MN4 monolayers as multifunctional catalysts for hydrogen-evolution reaction (HER), oxygen-evolution reaction (OER), and oxygen-reduction reaction (ORR).
- To explore the catalytic mechanisms and structure-activity relationships in MN4 monolayers.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to study the electronic structure and catalytic properties of MN4 monolayers.
- The Gibbs free energies of key intermediates and the Bader charge on the metal atom were analyzed to understand catalytic activity.
Main Results:
- The IrN4 monolayer demonstrated high catalytic activity for HER, OER, and ORR.
- The CoN4 monolayer showed excellent bifunctional catalytic activity for OER and ORR.
- The uniform M-N4 moiety facilitated intermediate reactions, promoting O2 and H2O release.
- HER activity was linked to metal atom electronic states at the Fermi level.
- Correlation between the Bader charge on the metal atom (BM) and the Gibbs free energy of key intermediates (ΔGOH and ΔGOOH) was observed.
Conclusions:
- MN4 monolayers represent a promising class of multifunctional electrocatalysts.
- The electronic structure and charge distribution in MN4 monolayers are crucial for their catalytic performance.
- Further research into MN4 materials could lead to advancements in energy conversion technologies.
