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Catalysis

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Designing Single Superatom Catalysts for Suzuki Reaction.

Zhi-Chao Zhang¹, Bin Liu¹, Wen-Lu Wang¹

¹Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, Higher Educational Key Laboratory for Nano Biomedical Technology of Fujian Province, The School of Pharmacy, Fujian Medical University, Fuzhou, Fujian 350122, People's Republic of China.

The Journal of Physical Chemistry. A

|November 12, 2025

Summary

New single superatom catalysts (SSCs) based on C58ZrO show enhanced catalytic activity for the Suzuki reaction. This strategy offers a promising alternative to traditional catalysts, particularly when functionalized with superhalogens.

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Published on: December 6, 2021

Area of Science:

Computational Chemistry
Catalysis
Materials Science

Background:

Single atom catalysts (SACs) have revolutionized catalysis.
Developing novel catalysts with enhanced activity and stability is crucial for chemical synthesis.

Purpose of the Study:

To design and investigate novel single superatom catalysts (SSCs) based on C58ZrO for the Suzuki reaction.
To explore the impact of fullerene size and charge state on catalytic performance.
To enhance catalytic activity through encapsulation of superhalogens.

Main Methods:

Density Functional Theory (DFT) calculations were employed to design and analyze C58ZrO isomers.
Calculated reaction energy barriers for the Suzuki reaction using DFT.
Investigated the effect of charge states (cationic, neutral, anionic) on catalytic activity.
Simulated the encapsulation of electrophilic Br and BF4 superhalogen within the C58ZrO cavity.

Main Results:

Two isomers of C58ZrO, designated A and B, were designed as single superatom catalysts (SSCs).
Isomer A exhibited superior catalytic activity for the Suzuki reaction with a rate-limiting energy barrier of 23.8 kcal/mol, compared to isomer B (37.1 kcal/mol).
C58ZrO-based catalysts showed performance comparable to Pd(PPh3)2, with barriers as low as 17.4 kcal/mol when functionalized with superhalogens.
Cationic C58ZrO demonstrated enhanced catalytic activity over neutral and anionic forms.

Conclusions:

Single superatom catalysts (SSCs) based on ZrO-substituted fullerenes are effective alternatives to traditional single atom catalysts.
Catalytic performance is tunable by modifying the fullerene size, charge state, and by encapsulating superhalogens.
This work provides a theoretical foundation for designing advanced catalysts using superatoms and functionalized fullerenes.