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Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation

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Abstract

Inspired by the discovery of the special structures of Ti-doped boron nitride fullerenes [(2019) Nat Commun 10: 4908], we herein present a computational investigation of Ti(BN)14 as a single-atom catalyst for CO oxidation. Density functional theory calculations suggested that the reaction may be effectively catalyzed at the Ti site following the Eley–Rideal mechanism, with the rate-determining barrier of 23.0 kcal/mol. The satisfactory catalytic activity along with the advantage of avoiding aggregation of the single atoms makes these novel nanocages promising cluster-based catalysts.

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Acknowledgements

The authors acknowledge the Thousand Talents Plan for Young Professionals of China and the National Natural Science Foundation of China (22073080).

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  1. School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China

    Ruyi Li & Yang Wang

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  1. Ruyi Li
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  2. Yang Wang
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Correspondence to Yang Wang.

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Li, R., Wang, Y. Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation. Catal Lett 152, 1742–1751 (2022). https://doi.org/10.1007/s10562-021-03762-x

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  • DOI: https://doi.org/10.1007/s10562-021-03762-x

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