Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Ashley R HeadHendrik Bluhm

Abstract

Organophosphonates range in their toxicity and are used as pesticides, herbicides, and chemical warfare agents (CWAs). Few laboratories are equipped to handle the most toxic molecules, thus simulants such as dimethyl methylphosphonate (DMMP), are used as a first step in studying adsorption and reactivity on materials. Benchmarked by combined experimental and theoretical studies of simulants, calculations offer an opportunity to understand how molecular interactions with a surface changes upon using a CWA. However, most calculations of DMMP and CWAs on surfaces are limited to adsorption studies on clusters of atoms, which may differ markedly from the behavior on bulk solid-state materials with extended surfaces. We have benchmarked our solid-state periodic calculations of DMMP adsorption and reactivity on MoO2 with ambient pressure x-ray photoelectron spectroscopy studies (APXPS). DMMP is found to interact strongly with a MoO2 film, a model system for the MoO x component in the ASZM-TEDA© gas filtration material. Density functional theory modeling of several adsorption and decomposition mechanisms assist the assignment of APXPS peaks. Our results show that some of the adsorbed DMMP decomposes, with all the products remaining on ...Continue Reading

References

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Aug 27, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Dimitar A Panayotov, John R Morris
Dec 15, 2015·Chemical Reviews·Yoon Jeong JangDavid G Churchill
Mar 16, 2016·The Journal of Physical Chemistry. a·Ashley R HeadHendrik Bluhm
Sep 20, 2017·The Journal of Physical Chemistry. a·Igor V Schweigert, Daniel Gunlycke

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Citations

Dec 23, 2020·ACS Applied Materials & Interfaces·Roman TsyshevskyMaija M Kuklja
Apr 5, 2019·ACS Applied Materials & Interfaces·Jonathan Colón-OrtizAlexander V Neimark
Nov 4, 2021·ACS Applied Materials & Interfaces·Tianyu LiEfrain E Rodriguez

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