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

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

doi:10.1021/acs.chemmater.7b02489

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

Journal Article · Fri Aug 11 00:00:00 EDT 2017 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.7b02489 · OSTI ID:1456977

^[1]; Tsyshevsky, Roman ^[2]; Holdren, Scott ^[3]; Fears, Kenan ^[4];

^[1]; Yu, Yi ^[1]; Karslioglu, Osman ^[1]; Pletincx, Sven ^[5]; Eichhorn, Bryan ^[3]; Owrutsky, Jeffrey ^[4];

^[4];

^[6]; Kuklja, Maija M. ^[7]; Bluhm, Hendrik ^[8]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
Naval Research Lab. (NRL), Washington, DC (United States). Chemistry Division
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
Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
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)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOD

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1456977

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 17 Vol. 29; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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