ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2020
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 25 citations in OpenAlex.
- Polymers for Detecting or Protecting Against Chemical Warfare Agents: Recent Advances and Future Perspectives.Polymers · 2026Review
- Biological and Biologically Inspired Functional Nanostructures: Insights into Structural, Optical, Thermal, and Sensing Applications.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- A parts-per-million scale electrolyte additive for durable aqueous zinc batteries.Nature communications · 2025Article
- The Adsorption Mechanisms of SFMolecules (Basel, Switzerland) · 2023Article
- Zinc Phthalocyanine Sensing Mechanism Quantification for Potential Application in Chemical Warfare Agent Detectors.Sensors (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
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