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Updated: Aug 5, 2026
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
A Universal Quasi-Atom Interaction Model and Application in Designing Single-Atom Catalysts for Alkali-Metal
Chenhui Wang1, Wei Lin2, Hui Hu1
1State Key Laboratory of Optoelectronic Materials and Technologies, School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou, People's Republic of China.
A new 18-electron rule for covalent single-atom catalysts (SACs) was developed, simplifying sulfur redox reaction kinetics in batteries. This rule aids in discovering new catalysts for Li-S batteries and beyond.
Area of Science:
- Materials Science
- Catalysis
- Electrochemistry
Background:
- Understanding reactant adsorption is key for multi-electron redox reactions like those in Li-S batteries.
- Existing '10-electron rules' for single-atom alloys are unsuitable for covalent single-atom catalysts.
Purpose of the Study:
- To develop a new rule for predicting adsorption energy in covalent single-atom catalysts.
- To establish a descriptor for sulfur redox kinetics in batteries.
- To screen for novel single-atom catalysts using machine learning.
Main Methods:
- Density-functional theory calculations.
- Development of the quasi-atom interaction model (Q-AIM).
- Machine learning-based screening of candidate catalysts.
Main Results:
- A new 18-electron rule for covalent single-atom catalysts was established.
- Adsorption energy of sulfur (Eads(S)) identified as an effective descriptor for sulfur redox kinetics.
- Over 400 and 8000 promising single-atom catalysts discovered for sulfur evolution and reduction, respectively.
- The descriptor's applicability extended to Li/Na/K-S/Se batteries.
Conclusions:
- The 18-electron rule and Q-AIM simplify complex catalytic processes.
- Occupied electronic states are linked to catalyst performance.
- This approach accelerates the discovery of efficient catalysts for next-generation batteries.
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