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Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene

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Abstract

The detailed catalytic oxidation mechanisms of CO over Cr-embedded graphene have been investigated by means of M06-2X density functional. Both models with chromium atom embedded in single and double vacancy (Cr-SV and Cr-DV) in a graphene sheet were considered. It is found that the CO oxidation on Cr-SV-graphene prefers to Langmuir–Hinshelwood (LH) mechanism, while the Cr-DV-graphene shows good catalytic activity toward the CO oxidation via the Eley–Rideal (ER) mechanism. The present results imply that the low-cost Cr-embedded graphene is a prospective catalyst for CO oxidation at room temperature.

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Acknowledgements

This work was supported by the Jiangsu Overseas Visiting Scholar Program for University Prominent Young and Middle-aged Teachers and Presidents, National Science Foundations of China (21203135) and Natural Science Foundation for colleges and universities in Jiangsu Province (14KJB150024). 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, People’s Republic of China

    Guoliang Dai, Lei Chen & Xin Zhao

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  1. Guoliang Dai
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  2. Lei Chen
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  3. Xin Zhao
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Correspondence to Guoliang Dai.

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Dai, G., Chen, L. & Zhao, X. Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene. J Mater Sci 54, 1395–1408 (2019). https://doi.org/10.1007/s10853-018-2896-x

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