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Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde - A first-principles insight.
- Source :
-
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Sep; Vol. 107, pp. 107971. Date of Electronic Publication: 2021 Jun 24. - Publication Year :
- 2021
-
Abstract
- We ascertained the structural stability of zipper phosphorene nanosheet (zP-NS) and studied the adsorption behaviour of toxic aldehyde compounds including formaldehyde (FD) and acetaldehyde (AD) on zP-NS based on first-principles calculation. Considerably, zP-NS reveal a semiconducting character with band gap of 1.35 eV. Especially, four distinct favourable adsorption positions including bridge-, hollow-, top- and valley-site of FD and AD vapours on zP-NS were investigated. Furthermore, the calculated binding-energy of prominent adsorption sites are observed to be in the scope of -0.143 eV to -0.411 eV advocating physisorption nature of the interaction of chief aldehydes on zP-NS. The overall outcomes recommend that zP-NS can be persuasively utilised as a chemical sensor for monitoring FD and AD molecules in indoor air environment.<br /> (Copyright © 2021 Elsevier Inc. All rights reserved.)
- Subjects :
- Adsorption
Aldehydes
Gases
Acetaldehyde
Formaldehyde
Subjects
Details
- Language :
- English
- ISSN :
- 1873-4243
- Volume :
- 107
- Database :
- MEDLINE
- Journal :
- Journal of molecular graphics & modelling
- Publication Type :
- Academic Journal
- Accession number :
- 34217025
- Full Text :
- https://doi.org/10.1016/j.jmgm.2021.107971