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). Furthermore, DMMP is found to interact strongly with a MoO2 film, a model system for the MoOxcomponent in the ASZM-TEDA.
Head, Ashley R., et al. "Dimethyl methylphosphonate adsorption and decomposition on MoO<sub>2</sub> as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations." Journal of Physics. Condensed Matter, vol. 30, no. 13, Mar. 2018. https://doi.org/10.1088/1361-648X/aab192
Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, Yu, Yi, Karslıoǧlu, Osman, Eichhorn, Bryan, Kuklja, Maija M., & Bluhm, Hendrik (2018). Dimethyl methylphosphonate adsorption and decomposition on MoO<sub>2</sub> as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations. Journal of Physics. Condensed Matter, 30(13). https://doi.org/10.1088/1361-648X/aab192
Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, et al., "Dimethyl methylphosphonate adsorption and decomposition on MoO<sub>2</sub> as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations," Journal of Physics. Condensed Matter 30, no. 13 (2018), https://doi.org/10.1088/1361-648X/aab192
@article{osti_1465445,
author = {Head, Ashley R. and Tsyshevsky, Roman and Trotochaud, Lena and Yu, Yi and Karslıoǧlu, Osman and Eichhorn, Bryan and Kuklja, Maija M. and Bluhm, Hendrik},
title = {Dimethyl methylphosphonate adsorption and decomposition on MoO<sub>2</sub> as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations},
annote = {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). Furthermore, DMMP is found to interact strongly with a MoO2 film, a model system for the MoOxcomponent in the ASZM-TEDA.},
doi = {10.1088/1361-648X/aab192},
url = {https://www.osti.gov/biblio/1465445},
journal = {Journal of Physics. Condensed Matter},
issn = {ISSN 0953-8984},
number = {13},
volume = {30},
place = {United States},
publisher = {IOP Publishing},
year = {2018},
month = {03}}
Frank Ogletree, D.; Bluhm, Hendrik; Hebenstreit, Eleonore D.
Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 601, Issue 1-2https://doi.org/10.1016/j.nima.2008.12.155