期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 107, 期 -, 页码 -出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2021.107971
关键词
Nanosheet; Formaldehyde; Phosphorene; Acetaldehyde
类别
资金
- Nano Mission Council, Department of Science & Technology, India [SR/NM/NS1011/2017 (G)]
- DST Extra Mural Research funding Scheme [SERB/F/4240/20162017]
The study investigated the adsorption behavior and stability of zipper phosphorene nanosheet based on first-principles calculation when exposed to toxic aldehyde compounds, suggesting its potential as a chemical sensor for monitoring formaldehyde and acetaldehyde in indoor air.
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.
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