Citation: Xuebin Qiao, Lei Zhang. The role of bonding energy between atom, support and reactants in single atom catalysis[J]. Chinese Chemical Letters, ;2026, 37(6): 110998. doi: 10.1016/j.cclet.2025.110998 shu

The role of bonding energy between atom, support and reactants in single atom catalysis

Xuebin Qiao ^a ,
Lei Zhang ^{b, *,}

a.
College of Electronic and Information Engineering, Changshu Institute of Technology, Changshu 215500, China
b.
College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen 518060, China

lei.zhang@szu.edu.cn

Received Date: 28 October 2024
Revised Date: 20 February 2025
Accepted Date: 24 February 2025
Available Online: 25 February 2025

Figures(14)

Single-atom catalysts (SACs) with their maximized atomic efficiency, unique atomic structure and electronic properties, have attracted widespread research interest. The systematic understanding of reaction mechanism for single atom catalysis is an important frontier in catalysis research. The bonding energy and electron transfer between a single metal atom and its neighboring coordinating atoms can determine the charge density and distribution of the central metal sites, thereby affecting the overall catalytic performance of SACs. This review describes recent progress on understanding the electronic micro-environment for single atom sites, the bonding energy and electron transfers among the single atoms/supports/reactants during chemical/electrochemical reactions. We firstly introduce the theoretical insights in single atom catalysis, and then three characterization methods for characterizing the electronic structure and coordination environments of SACs are demonstrated. The detailed information about the bonding energy and electron transfer in SACs are emphasis described in three parts: (1) Bonding energy between SACs and substrates; (2) bonding energy between neighboring metal atoms; (3) bonding energy between SACs and reactants during reactions. The systematic summary of the microelectronic structure change of single atoms could provide a deep understanding of the catalytic mechanism during single atom catalysis.
- Single atom catalysts,
- Bonding energy,
- Electronic structure,
- Coordination environment,
- Reaction mechanism
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沈阳化工大学材料科学与工程学院沈阳 110142