Mechanism of catalytic decomposition of NO by Cu-ZSM-5

ZHANG Huan; LIU Liang; SHI Yilin; QIAO Xiaolei; JIN Yan

doi:10.1016/S1872-5813(23)60408-6

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ZHANG Huan, LIU Liang, SHI Yilin, QIAO Xiaolei, JIN Yan. Mechanism of catalytic decomposition of NO by Cu-ZSM-5[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(23)60408-6

Citation:

ZHANG Huan, LIU Liang, SHI Yilin, QIAO Xiaolei, JIN Yan. Mechanism of catalytic decomposition of NO by Cu-ZSM-5[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(23)60408-6

ZHANG Huan, LIU Liang, SHI Yilin, QIAO Xiaolei, JIN Yan. Mechanism of catalytic decomposition of NO by Cu-ZSM-5[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(23)60408-6

Citation:

ZHANG Huan, LIU Liang, SHI Yilin, QIAO Xiaolei, JIN Yan. Mechanism of catalytic decomposition of NO by Cu-ZSM-5[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(23)60408-6

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Mechanism of catalytic decomposition of NO by Cu-ZSM-5

doi: 10.1016/S1872-5813(23)60408-6

School of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Funds: The project was supported by National Natural Science Foundation of China (U1910214).

Received Date: 2023-12-07
Accepted Date: 2024-01-15
Rev Recd Date: 2024-01-09

Available Online: 2024-02-28

Abstract

Abstract

Catalytic decomposition of NO by Cu-ZSM-5 has potential application. In order to reveal the catalytic decomposition mechanism of NO over Cu-ZSM-5, the adsorption of NO over short-range Cu⁺ pairs in Cu-ZSM-5 was simulated based on density functional theory. The reaction pathways of NO decomposition assisted by the by-products N₂O and NO₂ were also proposed. The results showed that the double nuclear copper-oxygen species was an important active centre. During the reaction, the highest activation energy (171.39 kJ/mol) was required for the decomposition of the by-product NO₂ on the binuclear copper-oxygen species. While that for the decomposition of N₂O was 86.92 kJ/mol, suggesting that the decomposition of NO₂ was more difficult. The desorption energy of N₂ and O₂ were 28.43 and 100.78 kJ/mol, respectively. The rate determining step was O₂ desorption. NO acted both as a reactant and a key reductant for the redox cycle of the active centre of Cu-ZSM-5 during the process.
- Cu-ZSM-5,
- catalytic decomposition,
- binuclear copper-oxygen species,
- redox cycle

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References(24)

References

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