Catalytic ozonation mechanism over M1-N3C1 active sites

Dingren Ma, Qiyu Lian, Yexing Zhang, Yajing Huang, Xinyi Guan, Qiwen Liang, Chun He, Dehua Xia (), Shengwei Liu () and Jiaguo Yu ()
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Dingren Ma: Sun Yat-sen University
Qiyu Lian: Sun Yat-sen University
Yexing Zhang: Sun Yat-sen University
Yajing Huang: Sun Yat-sen University
Xinyi Guan: Sun Yat-sen University
Qiwen Liang: Sun Yat-sen University
Chun He: Sun Yat-sen University
Dehua Xia: Sun Yat-sen University
Shengwei Liu: Sun Yat-sen University
Jiaguo Yu: China University of Geosciences

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: Abstract The structure-activity relationship in catalytic ozonation remains unclear, hindering the understanding of activity origins. Here, we report activity trends in catalytic ozonation using a series of single-atom catalysts with well-defined M1-N3C1 (M: manganese, ferrum, cobalt, and nickel) active sites. The M1-N3C1 units induce locally polarized M − C bonds to capture ozone molecules onto M atoms and serve as electron shuttles for catalytic ozonation, exhibiting excellent catalytic activities (at least 527 times higher than commercial manganese dioxide). The combined in situ characterization and theoretical calculations reveal single metal atom-dependent catalytic activity, with surface atomic oxygen reactivity identified as a descriptor for the structure-activity relationship in catalytic ozonation. Additionally, the dissociation barrier of surface peroxide species is proposed as a descriptor for the structure-activity relationship in ozone decomposition. These findings provide guidelines for designing high-performance catalytic ozonation catalysts and enhance the atomic-level mechanistic understanding of the integral control of ozone and methyl mercaptan.

Date: 2023
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DOI: 10.1038/s41467-023-42853-8

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