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

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
• Public URL: https://durham-repository.worktribe.com/output/1266801