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

Hongni Zhang, Wenzheng Du, Tong Zhao, Rajeev Ahuja and Zhao Qian
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Hongni Zhang: Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, 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
Zhao Qian: Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Management, Shandong University, Jinan 250061, China

Sustainability, 2020, vol. 12, issue 23, 1-12

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.

Keywords: poisonous vapor; environmental safety; health; sustainability; m-DNB; AlN nanosheet (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2020
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