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CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation

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Abstract

Based on the M06-2X density functional, the catalytic oxidation of CO by O2 over Mo-embedded graphene was investigated in detail. The model with molybdenum atom embedded in double vacancy (DV) in a graphene sheet was considered. It is found that the complete CO oxidation reactions over Mo-DV-graphene include a two-step process, in which the first step prefers to Langmuir–Hinshelwood mechanism and followed the progress of CO oxidation with a remaining atomic Otop. Compared with the structure of Mo atom decorated at the single carbon vacancy on graphene (Mo-SV-graphene), the catalytic activity of Mo-DV-graphene is weaker. The present results imply that the catalytic activity of Mo-embedded graphene for CO oxidation can be improved by increasing the ratio of single vacancy (SV).

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Acknowledgements

This work was supported by the National Science Foundations of China (21203135). The computing center for Fudan University and Compute Canada are thanked for computer time.

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  1. Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry Biology and Material Engineering, Suzhou University of Science and Technology, Suzhou, 215009, China

    Guoliang Dai, Jiahui Liu & Hui Qian

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  1. Guoliang Dai
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  2. Jiahui Liu
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Correspondence to Guoliang Dai.

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Dai, G., Liu, J. & Qian, H. CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation. Carbon Lett. 29, 337–344 (2019). https://doi.org/10.1007/s42823-019-00038-8

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