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Investigation of carbon monoxide catalytic oxidation on vanadium-embedded graphene

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Abstract

Mechanistic aspects of the catalytic oxidation of CO over V-embedded graphene have been investigated by means of density functional theory calculations. Both doublet and quartet state potential energy surfaces are examined in detail. The present results show that the title reaction start with the activation of an oxygen molecule as: O2 → O2 act. The CO oxidation over the catalyst surface proceeds through the following elementary steps: (a) O2act + CO → CO2 + Oads; (b) Oads + CO → CO2. As all of the doublet species involved in the reaction lie below the quartet potential energy surface, the reaction is expected to occur over the doublet one more favorable. The V-embedded graphene shows good catalytic activity for the CO oxidation via the Eley–Rideal mechanism with a three-step route. The present results may be helpful in understanding the mechanism of CO oxidation over metal-decorated graphene and further experimental design of low-cost catalyst in CO emission.

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Acknowledgements

This work was supported by the National University of Innovative Pilot Projects (201610332014), Jiangsu Overseas Visiting Scholar program for University Prominent Young and Middle-aged Teachers and Presidents, and the National Science Foundations of China (21203135). The computing center for Fudan University and Compute Canada is thanked for computer time.

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Authors and Affiliations

  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

    Ji-Yu Tang, Lei Chen, Jia-Wei Jiang, Jia Lu, Xin Zhao & Guo-Liang Dai

  2. Jiangsu Academy of Safety Science and Technology, Nanjing, 214002, People’s Republic of China

    Jia-Sheng Shen

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  1. Ji-Yu Tang
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  2. Jia-Sheng Shen
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  3. Lei Chen
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  4. Jia-Wei Jiang
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  5. Jia Lu
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  6. Xin Zhao
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  7. Guo-Liang Dai
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Correspondence to Guo-Liang Dai.

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Tang, JY., Shen, JS., Chen, L. et al. Investigation of carbon monoxide catalytic oxidation on vanadium-embedded graphene. Monatsh Chem 149, 1349–1356 (2018). https://doi.org/10.1007/s00706-018-2181-3

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  • DOI: https://doi.org/10.1007/s00706-018-2181-3

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