Applied Physics A

, 125:634 | Cite as

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

  • Weiguang Chen
  • Gao Zhao
  • Da Teng
  • Aizhong Qiu
  • Yanan TangEmail author
  • Xianqi DaiEmail author


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.

Graphic abstract



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.

Supplementary material

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Supplementary file1 (DOCX 294 kb)


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Authors and Affiliations

  1. 1.Quantum Materials Research Center, College of Physics and Electronic EngineeringZhengzhou Normal UniversityZhengzhouChina
  2. 2.College of Physics and Materials ScienceHenan Normal UniversityXinxiangChina

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