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Title: Dimethyl methylphosphonate adsorption and decomposition on MoO 2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations

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 MoO 2 with ambient pressure x-ray photoelectron spectroscopy studies (APXPS). Furthermore, DMMP is found to interact strongly with a MoO 2 film, a model system for the MoOxcomponent in the ASZM-TEDA.
Authors:
ORCiD logo [1] ;  [2] ;  [1] ;  [3] ; ORCiD logo [1] ;  [2] ; ORCiD logo [2] ;  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of Maryland, College Park, MD (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Maryland, College Park, MD (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 13; Related Information: © 2018 IOP Publishing Ltd.; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; chemical warfare agent simulant; solid-state periodic calculations; DMMP; organophosphonate; metal oxide; surface reaction; surface modelling
OSTI Identifier:
1465445

Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, Yu, Yi, Karslıoǧlu, Osman, Eichhorn, Bryan, Kuklja, Maija M., and Bluhm, Hendrik. Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations. United States: N. p., Web. doi:10.1088/1361-648X/aab192.
Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, Yu, Yi, Karslıoǧlu, Osman, Eichhorn, Bryan, Kuklja, Maija M., & Bluhm, Hendrik. Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations. United States. doi:10.1088/1361-648X/aab192.
Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, Yu, Yi, Karslıoǧlu, Osman, Eichhorn, Bryan, Kuklja, Maija M., and Bluhm, Hendrik. 2018. "Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations". United States. doi:10.1088/1361-648X/aab192. https://www.osti.gov/servlets/purl/1465445.
@article{osti_1465445,
title = {Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations},
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},
abstractNote = {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},
journal = {Journal of Physics. Condensed Matter},
number = 13,
volume = 30,
place = {United States},
year = {2018},
month = {3}
}