Adsorption of Dimethyl Methylphosphonate on MoO3: The Role of Oxygen Vacancies

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DOI

  • Ashley R. Head, EO Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, United States Department of Energy (DOE)
  • ,
  • Roman Tsyshevsky, University of Maryland, College Park
  • ,
  • Lena Trotochaud, EO Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, United States Department of Energy (DOE)
  • ,
  • Yi Yu, University of Maryland, College Park
  • ,
  • Line Kyhl Hansen
  • Osman Karslioglu, EO Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, United States Department of Energy (DOE)
  • ,
  • Maija M. Kuklja, University of Maryland, College Park
  • ,
  • Hendrik Bluhm, EO Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, United States Department of Energy (DOE)

Dimethyl methylphosphonate (DMMP) is a common chemical warfare agent simulant and is widely used in adsorption studies. To further increase the understanding of DMMP interactions with metal oxides, ambient pressure X-ray photoelectron spectroscopy was used to study the adsorption of DMMP on MoO3, including the effects of oxygen vacancies, surface hydroxyl groups, and adsorbed molecular water. Density functional theory calculations were used to aid in the interpretation of the APXPS results. An inherent lack of Lewis acid metal sites results in weak interactions of DMMP with MoO3. Adsorption is enhanced by the presence of oxygen vacancies, hydroxyl groups, and molecular water on the MoO3 surface, as measured by photoelectron spectroscopy. Computational results agree with these findings and suggest the formation of methanol through several possible pathways, but all require a proton transferred from a hydroxyl group on the surface.

Original languageEnglish
JournalThe Journal of Physical Chemistry Part C
Volume120
Issue51
Pages (from-to)29077-29088
Number of pages12
ISSN1932-7447
DOIs
Publication statusPublished - 29 Dec 2016

    Research areas

  • RAY PHOTOELECTRON-SPECTROSCOPY, TEMPERATURE-PROGRAMMED DESORPTION, DENSITY-FUNCTIONAL THEORY, AGENT SIMULANT DMMP, AMBIENT-PRESSURE, MOLYBDENUM OXIDE, METAL-OXIDES, THIN-FILMS, THERMAL-DECOMPOSITION, ELECTRONIC-STRUCTURE

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