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Formation, geometric properties, and surface activities of nSi clusters (n = 1 − 4) doped graphene as metal-free catalyst

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Abstract

The formation processes, electronic, and catalytic properties of nSi (n = 1 − 4) atom-doped divacancy graphene (nSi-graphene) are discussed using density functional theory calculations. First, the formation mechanisms of nSi-graphene sheets are investigated in detail. According to the formation energies values, it is found that the tetrahedral 4Si cluster-anchored graphene has the least energy as compared with that of others. Second, the adsorption behaviors and electronic structures of adsorbed species on the 1Si-graphene and 4Si-graphene sheets are comparably analyzed. The adsorption of O2 molecule is more stable than that of the CO molecule; thus, the possible CO oxidation reactions on different nSi-graphene surfaces are investigated through Eley–Rideal. In the complete CO oxidation reactions, the formation process of CO3 complex on the 1Si-graphene sheet is the rate-controlling step, while the interaction between CO3 and CO on the 4Si-graphene has a relatively large energy barrier. This result illustrates that the different numbers of Si atoms can regulate the surface curvature and activities of graphene sheets, which provides a theoretical reference for designing the graphene-based metal-free catalyst in energy-related devices.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant no. 61674053, 11904328 and 61904161), the Natural Science Foundation of Henan Province (Grant no. 162300410325), Program for Science & Technology Innovation Talents in Universities of Henan Province (Grant no. 18HASTIT030), the Key Scientific Research Project of Henan College (20A140030) and the key Young Teachers of Henan Province (Grant no. 2017GGJS179). Aid program for Science and Technology Innovative Research Team and Open Research Fund of Zhengzhou Normal University.

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  1. Weiguang Chen and Yanan Tang contributed equally to this article and are considered co-first authors.

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  1. Quantum Materials Research Center, College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, 450044, China

    Weiguang Chen, Gao Zhao, Da Teng, Aizhong Qiu, Yanan Tang & Xianqi Dai

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

    Xianqi Dai

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Chen, W., Zhao, G., Teng, D. et al. Formation, geometric properties, and surface activities of nSi clusters (n = 1 − 4) doped graphene as metal-free catalyst. Appl. Phys. A 125, 634 (2019). https://doi.org/10.1007/s00339-019-2940-y

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