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Theoretical investigation for the reaction of CO oxidation by N2O on Fe6M (M = Fe, Co, Ni, Mn) clusters

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Abstract

Density functional theory is employed to investigate the conversion of N2O and CO on Fe6M (M = Fe, Co, Ni, Mn) clusters. Two reaction mechanisms are established in this work: the stepwise adsorption mechanism and the co-adsorption adsorption mechanism. The N- and O-bound adsorption of N2O are both considered in two mechanisms. The average binding energy declares the doping of Mn and Ni atoms enhanced the stability of clusters. The potential energy curves verify that CO oxidation to form CO2 is the rate-determining step for two mechanisms, and the co-adsorption mechanism is both thermodynamically and kinetically favorable compared with the stepwise adsorption mechanism. Among the investigated clusters, the Fe6Co(t) cluster exhibits the superior catalytic activity for the conversion of N2O and CO reaction with the lowest energy barrier (23.45 kcal/mol) for the rate-determining step.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (Grant No. 21903009), and Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJQN202101517).

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, People’s Republic of China

    Huiyuan Duan, Wenhong Zeng, Xinlin Tang, Bo Yu, Shuangkou Chen & Xin Lian

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  2. Wenhong Zeng
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Duan, H., Zeng, W., Tang, X. et al. Theoretical investigation for the reaction of CO oxidation by N2O on Fe6M (M = Fe, Co, Ni, Mn) clusters. Reac Kinet Mech Cat 135, 3021–3030 (2022). https://doi.org/10.1007/s11144-022-02308-5

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