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Promotion of CO oxidation on the Fe/N X clusters embedded graphene

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Abstract

CO catalytic oxidation on the two-dimensional (2D) Fe/N X clusters embedded graphene (G) (X = 4, 3, 2, 1) with D 4h, C 2v, C 2h, and C S symmetries is investigated using the first-principle method. Fe/N2-G system with C 2h symmetry facilitates the O2 adsorption. The strong interaction between the Fe atom and O2 in Fe/N2-G system can be contributed from the high energy of Fe’s \(d_z^2\) orbit. The CO oxidation reaction on Fe/N2-G system has a small energy barrier (0.43 eV) by the Langmuir–Hinshelwood (LH) mechanism (CO + O2 → OOCO → CO2 + Oads), which would be useful in evaluating the reactivity of Fe catalyst and serving as a good candidate for efficient non-noble metal catalyst. The results provide valuable guidance on selecting catalysts of low cost and superior activity to fabricate graphene-based materials.

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Acknowledgements

The research was supported by the National Natural Science Foundation of China under Grant No.61674053, U1404109, and 11504334. The calculations are also supported by The High Performance Computing Center of Henan Normal University.

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Authors and Affiliations

  1. Department of Physics, Henan Normal University, Xinxiang, 453600, Henan, China

    Ming Yu Zhao, Ru Meng Zhao, Meng Meng Niu, Wei Li, Ya Qiang Ma, Yi Li & Xian Qi Dai

  2. College of Physics and Material Science, Henan Normal University, Xinxiang, 453007, Henan, China

    Ming Yu Zhao, Ru Meng Zhao, Meng Meng Niu, Wei Li, Ya Qiang Ma, Yi Li & Xian Qi Dai

  3. School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, 450044, Henan, China

    Ya Nan Tang & Xian Qi Dai

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  1. Ming Yu Zhao
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Correspondence to Xian Qi Dai.

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Zhao, M.Y., Zhao, R.M., Niu, M.M. et al. Promotion of CO oxidation on the Fe/N X clusters embedded graphene. Appl. Phys. A 123, 199 (2017). https://doi.org/10.1007/s00339-017-0820-x

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