Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration
1
Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, China
2
College of Industry and Commerce, Shandong Management University, Jinan 250357, China
3
Condensed Matter Theory, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, 75120 Uppsala, Sweden
4
Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, 10044 Stockholm, Sweden
*
Author to whom correspondence should be addressed.
Sustainability 2020, 12(23), 10097; https://doi.org/10.3390/su122310097
Received: 14 November 2020 / Revised: 28 November 2020 / Accepted: 1 December 2020 / Published: 3 December 2020
(This article belongs to the Special Issue Physical Science for Renewable Energy and Sustainable Development)
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.
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Keywords:
poisonous vapor; environmental safety; health; sustainability; m-DNB; AlN nanosheet
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MDPI and ACS Style
Zhang, H.; Du, W.; Zhao, T.; Ahuja, R.; Qian, Z. Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration. Sustainability 2020, 12, 10097. https://doi.org/10.3390/su122310097
AMA Style
Zhang H, Du W, Zhao T, Ahuja R, Qian Z. Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration. Sustainability. 2020; 12(23):10097. https://doi.org/10.3390/su122310097
Chicago/Turabian StyleZhang, Hongni, Wenzheng Du, Tong Zhao, Rajeev Ahuja, and Zhao Qian. 2020. "Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration" Sustainability 12, no. 23: 10097. https://doi.org/10.3390/su122310097
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