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Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety : A DFT Exploration
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- Zhang, Hongni (author)
- Shandong Univ, Sch Management, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China.;Shandong Management Univ, Coll Ind & Commerce, Jinan 250357, Peoples R China.
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- Du, Wenzheng (author)
- Shandong Univ, Sch Management, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China.
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- Zhao, Tong (author)
- Shandong Univ, Sch Management, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China.
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- Shandong Univ, Sch Management, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China;Shandong Management Univ, Coll Ind & Commerce, Jinan 250357, Peoples R China. Shandong Univ, Sch Management, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China. (creator_code:org_t)
- 2020-12-03
- 2020
- English.
- In: Sustainability. - : MDPI AG. - 2071-1050. ; 12:23
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- poisonous vapor
- environmental safety
- health
- sustainability
- m-DNB
- AlN nanosheet
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- ref (subject category)
- art (subject category)
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