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Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration

Author

Listed:
  • Hongni Zhang

    (Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, China
    College of Industry and Commerce, Shandong Management University, Jinan 250357, China)

  • Wenzheng Du

    (Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, China)

  • Tong Zhao

    (Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, China)

  • Rajeev Ahuja

    (Condensed Matter Theory, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, 75120 Uppsala, Sweden
    Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, 10044 Stockholm, Sweden)

  • Zhao Qian

    (Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, China)

Abstract

Through Density Functional Theory (DFT), we have unveiled the atomic structures, adsorption characteristics and electronic structures of the poisonous and explosive vapor, m-dinitrobenzene (m-DNB), on pure, defective and various doped AlN nanosheets from a physical perspective. It is found that the adsorption energy, band gap change and sensitivity to the vapor are significantly increased through atomic-scale modification of the nanosheet. The AlN monolayer with Al-N divacancy has the largest adsorption energy and has potential to be utilized as adsorption or filtration materials for m-DNB vapor. The Si-doped AlN nanosheet possesses a much larger band gap change (−0.691 eV) than the pure nanosheet (−0.092 eV) after adsorption and has a moderate adsorption energy, which could be candidate material for explosive vapor sensing. This theoretical work is proposed to provide guidance and clue for experimentalists to develop more effective two-dimensional materials for environmental safety and sustainability.

Suggested Citation

  • Hongni Zhang & Wenzheng Du & Tong Zhao & Rajeev Ahuja & Zhao Qian, 2020. "Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration," Sustainability, MDPI, vol. 12(23), pages 1-12, December.
    • Handle: RePEc:gam:jsusta:v:12:y:2020:i:23:p:10097-:d:455613
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