Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet - A first-principles study
Copyright © 2020 Elsevier Inc. All rights reserved..
The chemo sensing features of red tricycle arsenene nanosheet (RTANS), a monolayer obtained from allotropes of arsenic is employed in sensing the hazardous vapor nitroglycerin (NG) based on the first-principles investigation. The computations are carried out with the ATK-VNL package. The stability of the RTANS is validated by its formation energy, which is calculated as -4.171 eV/atom. The adsorption energy, Bader charge transfer, energy gap, and its variation after adsorption are the essential parameters that hold up the discussion on RTANS base material as an efficient chemical sensor. Moreover, the target vapor NG is physisorbed on RTANS. Besides, all the essential parameters have been investigated for the interaction of NG on RTANS. The comprehensive study reveals that RTANS can be used as a chemical sensor for the detection of nitroglycerin vapors.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:100 |
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| Enthalten in: |
Journal of molecular graphics & modelling - 100(2020) vom: 15. Nov., Seite 107653 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Princy Maria, J [VerfasserIn] |
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| Links: |
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| Themen: |
Adsorption |
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| Anmerkungen: |
Date Completed 21.06.2021 Date Revised 21.06.2021 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.jmgm.2020.107653 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM313388636 |
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| 100 | 1 | |a Princy Maria, J |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet - A first-principles study |
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| 500 | |a Date Revised 21.06.2021 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2020 Elsevier Inc. All rights reserved. | ||
| 520 | |a The chemo sensing features of red tricycle arsenene nanosheet (RTANS), a monolayer obtained from allotropes of arsenic is employed in sensing the hazardous vapor nitroglycerin (NG) based on the first-principles investigation. The computations are carried out with the ATK-VNL package. The stability of the RTANS is validated by its formation energy, which is calculated as -4.171 eV/atom. The adsorption energy, Bader charge transfer, energy gap, and its variation after adsorption are the essential parameters that hold up the discussion on RTANS base material as an efficient chemical sensor. Moreover, the target vapor NG is physisorbed on RTANS. Besides, all the essential parameters have been investigated for the interaction of NG on RTANS. The comprehensive study reveals that RTANS can be used as a chemical sensor for the detection of nitroglycerin vapors | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a Adsorption | |
| 650 | 4 | |a Chemical sensor | |
| 650 | 4 | |a Formation energy | |
| 650 | 4 | |a Nitroglycerin | |
| 650 | 4 | |a Tricycle arsenene | |
| 650 | 7 | |a Gases |2 NLM | |
| 650 | 7 | |a Nitroglycerin |2 NLM | |
| 650 | 7 | |a G59M7S0WS3 |2 NLM | |
| 650 | 7 | |a Arsenic |2 NLM | |
| 650 | 7 | |a N712M78A8G |2 NLM | |
| 700 | 1 | |a Nagarajan, V |e verfasserin |4 aut | |
| 700 | 1 | |a Chandiramouli, R |e verfasserin |4 aut | |
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