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Updated: Oct 28, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Single-atom catalysts based on TiN for the electrocatalytic hydrogen evolution reaction: a theoretical study
Bingling He1, Jiansheng Shen2, Bin Wang2
1College of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003, China and Key Laboratory for Special Functional Materials of Ministry of Education, and School of Materials Science and Engineering, Henan University, Kaifeng 475004, China. madw@henu.edu.cn.
This study explores low-cost titanium nitride (TiN) single-atom catalysts for efficient hydrogen evolution reaction (HER) in water splitting. Several catalysts show high activity, offering a sustainable alternative to platinum for clean hydrogen fuel production.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- The hydrogen evolution reaction (HER) is vital for sustainable hydrogen fuel production via water splitting.
- High costs of platinum (Pt) catalysts hinder the commercialization of HER technologies.
- Single-atom catalysts (SACs) offer a promising avenue for developing cost-effective alternatives.
Purpose of the Study:
- To theoretically investigate the electrocatalytic HER performance of SACs supported on low-cost titanium nitride (TiN).
- To identify promising catalyst candidates with high activity and stability for efficient hydrogen production.
Main Methods:
- Systematic theoretical study of SACs on TiN(100) surfaces with Ti or N vacancies.
- Embedding 20 transition-metal (TM) atoms and 3 nonmetallic atoms into vacancies (M@Tiv or M@Nv).
- Calculation of hydrogen binding energies and reaction mechanisms (Tafel and Heyrovsky).
Main Results:
- Single atoms are stabilized by surface vacancies, with hydrogen binding stronger over M@Nv than M@Tiv due to localized d states.
- Ten catalysts (Ni, Zn, Nb, Mo, Rh@Tiv, and Au, Pd, W, Mo, B@Nv) exhibit high HER activity with near-zero hydrogen adsorption free energy.
- Zn@Tiv can utilize both Tafel and Heyrovsky mechanisms for gaseous hydrogen evolution.
Conclusions:
- This work presents a viable strategy for designing cost-efficient electrocatalysts for the HER.
- The local coordination environment significantly influences the catalytic activity of SACs.
- TiN-based SACs show great potential for sustainable and affordable clean hydrogen fuel production.
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