Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.
Journal
The journal of physical chemistry. C, Nanomaterials and interfaces
ISSN: 1932-7447
Titre abrégé: J Phys Chem C Nanomater Interfaces
Pays: United States
ID NLM: 101299949
Informations de publication
Date de publication:
19 Mar 2020
19 Mar 2020
Historique:
received:
28
11
2019
revised:
11
02
2020
entrez:
21
9
2020
pubmed:
22
9
2020
medline:
22
9
2020
Statut:
ppublish
Résumé
The rapid and reliable detection of lethal agents such as sarin is of increasing importance. Here, density-functional theory (DFT) is used to compare the interaction of sarin with single-metal-centered phthalocyanine (MPc) and MPc layer structures to a benign model system, i.e., the adsorption of dimethyl methylphosphonate (DMMP). The calculations show that sarin and DMMP behave nearly identical to the various MPcs studied. Among NiPc, CuPc, CoPc, and zinc phthalocyanine (ZnPc), we find the interaction of both sarin and DMMP to be the strongest with ZnPc, both in terms of interaction energy and adsorption-induced work function changes. ZnPc is thus proposed as a promising sensor for sarin detection. Using X-ray photoelectron spectroscopy, the theoretically predicted charge transfer from DMMP to ZnPc is confirmed and identified as a key component in the sensing mechanism.
Identifiants
pubmed: 32952768
doi: 10.1021/acs.jpcc.9b11116
pmc: PMC7497713
doi:
Types de publication
Journal Article
Langues
eng
Pagination
6090-6102Informations de copyright
Copyright © 2020 American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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