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Title: Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide

Abstract

Certain organophosphorus molecules are infamous due to their use as highly toxic nerve agents. The filtration materials currently in common use for protection against chemical warfare agents were designed before organophosphorus compounds were used as chemical weapons. A better understanding of the surface chemistry between simulant molecules and the individual filtration-material components is a critical precursor to the development of more effective materials for filtration, destruction, decontamination, and/or sensing of nerve agents. Here in this paper, we report on the surface adsorption and reactions of a sarin simulant molecule, dimethyl methylphosphonate (DMMP), with cupric oxide surfaces. In situ ambient pressure X-ray photoelectron and infrared spectroscopies are coupled with density functional calculations to propose mechanisms for DMMP decomposition on CuO. We find extensive room temperature decomposition of DMMP on CuO, with the majority of decomposition fragments bound to the CuO surface. We observe breaking of PO-CH3, P-OCH3, and P-CH3 bonds at room temperature. On the basis of these results, we identify specific DMMP decomposition mechanisms not seen on other metal oxides. Participation of lattice oxygen in the decomposition mechanism leads to significant changes in chemical and electronic surface environment, which are manifest in the spectroscopic and computational data. This study establishesmore » a computational baseline for the study of highly toxic organophosphorous compounds on metal oxide surfaces.« less

Authors:
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [1];  [1];  [1];  [5];  [3];  [4]; ORCiD logo [4]; ORCiD logo [6];  [7];  [8]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
  2. Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
  3. Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
  4. Naval Research Lab. (NRL), Washington, DC (United States). Chemistry Division
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Vrije Univ. Brussel, Brussels (Netherlands). Dept. of Materials and Chemistry, SURF Research Group
  6. Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
  7. Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
  8. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOD
OSTI Identifier:
1456977
Grant/Contract Number:  
AC02-05CH11231; DMR-130077; HDTRA11510005
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 17; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Trotochaud, Lena, Tsyshevsky, Roman, Holdren, Scott, Fears, Kenan, Head, Ashley R., Yu, Yi, Karslioglu, Osman, Pletincx, Sven, Eichhorn, Bryan, Owrutsky, Jeffrey, Long, Jeffrey, Zachariah, Michael, Kuklja, Maija M., and Bluhm, Hendrik. Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.7b02489.
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Trotochaud, Lena, Tsyshevsky, Roman, Holdren, Scott, Fears, Kenan, Head, Ashley R., Yu, Yi, Karslioglu, Osman, Pletincx, Sven, Eichhorn, Bryan, Owrutsky, Jeffrey, Long, Jeffrey, Zachariah, Michael, Kuklja, Maija M., & Bluhm, Hendrik. Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide. United States. https://doi.org/10.1021/acs.chemmater.7b02489
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Trotochaud, Lena, Tsyshevsky, Roman, Holdren, Scott, Fears, Kenan, Head, Ashley R., Yu, Yi, Karslioglu, Osman, Pletincx, Sven, Eichhorn, Bryan, Owrutsky, Jeffrey, Long, Jeffrey, Zachariah, Michael, Kuklja, Maija M., and Bluhm, Hendrik. Fri . "Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide". United States. https://doi.org/10.1021/acs.chemmater.7b02489. https://www.osti.gov/servlets/purl/1456977.
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@article{osti_1456977,
title = {Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide},
author = {Trotochaud, Lena and Tsyshevsky, Roman and Holdren, Scott and Fears, Kenan and Head, Ashley R. and Yu, Yi and Karslioglu, Osman and Pletincx, Sven and Eichhorn, Bryan and Owrutsky, Jeffrey and Long, Jeffrey and Zachariah, Michael and Kuklja, Maija M. and Bluhm, Hendrik},
abstractNote = {Certain organophosphorus molecules are infamous due to their use as highly toxic nerve agents. The filtration materials currently in common use for protection against chemical warfare agents were designed before organophosphorus compounds were used as chemical weapons. A better understanding of the surface chemistry between simulant molecules and the individual filtration-material components is a critical precursor to the development of more effective materials for filtration, destruction, decontamination, and/or sensing of nerve agents. Here in this paper, we report on the surface adsorption and reactions of a sarin simulant molecule, dimethyl methylphosphonate (DMMP), with cupric oxide surfaces. In situ ambient pressure X-ray photoelectron and infrared spectroscopies are coupled with density functional calculations to propose mechanisms for DMMP decomposition on CuO. We find extensive room temperature decomposition of DMMP on CuO, with the majority of decomposition fragments bound to the CuO surface. We observe breaking of PO-CH3, P-OCH3, and P-CH3 bonds at room temperature. On the basis of these results, we identify specific DMMP decomposition mechanisms not seen on other metal oxides. Participation of lattice oxygen in the decomposition mechanism leads to significant changes in chemical and electronic surface environment, which are manifest in the spectroscopic and computational data. This study establishes a computational baseline for the study of highly toxic organophosphorous compounds on metal oxide surfaces.},
doi = {10.1021/acs.chemmater.7b02489},
journal = {Chemistry of Materials},
number = 17,
volume = 29,
place = {United States},
year = {Fri Aug 11 00:00:00 EDT 2017},
month = {Fri Aug 11 00:00:00 EDT 2017}
}
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https://doi.org/10.1021/acs.chemmater.7b02489
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