Skip to main content

Research Repository

Advanced Search

Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures

Aldahhak, Hazem; Powroźnik, Paulina; Pander, Piotr; Jakubik, Wiesław; Dias, Fernando B.; Schmidt, Wolf Gero; Gerstmann, Uwe; Krzywiecki, Maciej

Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures Thumbnail


Authors

Hazem Aldahhak

Paulina Powroźnik

Wiesław Jakubik

Wolf Gero Schmidt

Uwe Gerstmann

Maciej Krzywiecki



Abstract

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.

Citation

Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., …Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. Journal of Physical Chemistry C, 124(11), 6090-6102. https://doi.org/10.1021/acs.jpcc.9b11116

Journal Article Type Article
Acceptance Date Feb 11, 2020
Online Publication Date Feb 26, 2020
Publication Date Mar 19, 2020
Deposit Date Apr 5, 2020
Publicly Available Date Feb 26, 2021
Journal Journal of Physical Chemistry C
Print ISSN 1932-7447
Electronic ISSN 1932-7455
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 124
Issue 11
Pages 6090-6102
DOI https://doi.org/10.1021/acs.jpcc.9b11116

Files

Accepted Journal Article (3.9 Mb)
PDF

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of physical chemistry C copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.9b11116





You might also like



Downloadable Citations