A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene

Abstract

Fluorine emission from domestic wastewater is a major cause of severe environmental issues. In this paper, the density functional theory has been used to reveal the adsorption properties of F ions and HF molecules on intrinsic graphene, B-doped graphene, and Al-doped graphene. Throughout the analysis of band structure, geometric structure, adsorption energy, charge transfer, charge density, density of states, and frontier orbital, we can find that the adsorption of F ions and HF molecules on intrinsic graphene and HF molecules on B-doped graphene is weak, and it is only physical adsorption. When F ions and HF molecules are adsorbed on Al-doped graphene and F ions adsorbed on B-doped graphene, the adsorption energy, charge transfer, and charge density greatly increase, and the adsorption distance significantly decreases, and there exist obvious hybridizations by analyzing the charge density and density of states. We can also find that Al-doped graphene is more sensitive to F ions after comparing the variation of band gap. The work conducted in this research provides a theoretical guidance for the application of fluorine sensors based on graphene.

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Funding

The authors received support from The National Natural Science Foundation of China (Grant No. 51472074).

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Tao Chen conducted investigation, methodology, data curation and analysis, visualization, and original draft writing. Libao An conducted conceptualization, funding acquisition, supervision, and final approval of the version to be published. Xiaotong Jia conducted validation and interpretation of data, writing-reviewing, and editing.

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Correspondence to Libao An.

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Chen, T., An, L. & Jia, X. A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene. J Mol Model 27, 56 (2021). https://doi.org/10.1007/s00894-021-04683-7

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Keywords

  • Doped graphene
  • Fluorine
  • Adsorption
  • DFT
  • Wastewater treatment