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.
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Aarhus Univ. (Denmark). Interdisciplinary Nanoscience Center (iNANO)
Univ. of Maryland, College Park,, Baltimore, MD (United States). Materials Science and Engineering Dept.
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 here 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.
Head, Ashley R., et al. "Adsorption of Dimethyl Methylphosphonate on MoO<sub>3</sub>: The Role of Oxygen Vacancies." Journal of Physical Chemistry. C, vol. 120, no. 51, Dec. 2016. https://doi.org/10.1021/acs.jpcc.6b07340
Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, Yu, Yi, Kyhl, Line, Karslıoǧlu, Osman, Kuklja, Maija M., & Bluhm, Hendrik (2016). Adsorption of Dimethyl Methylphosphonate on MoO<sub>3</sub>: The Role of Oxygen Vacancies. Journal of Physical Chemistry. C, 120(51). https://doi.org/10.1021/acs.jpcc.6b07340
Head, Ashley R., Tsyshevsky, Roman, Trotochaud, Lena, et al., "Adsorption of Dimethyl Methylphosphonate on MoO<sub>3</sub>: The Role of Oxygen Vacancies," Journal of Physical Chemistry. C 120, no. 51 (2016), https://doi.org/10.1021/acs.jpcc.6b07340
@article{osti_1465406,
author = {Head, Ashley R. and Tsyshevsky, Roman and Trotochaud, Lena and Yu, Yi and Kyhl, Line and Karslıoǧlu, Osman and Kuklja, Maija M. and Bluhm, Hendrik},
title = {Adsorption of Dimethyl Methylphosphonate on MoO<sub>3</sub>: The Role of Oxygen Vacancies},
annote = {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 here 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.},
doi = {10.1021/acs.jpcc.6b07340},
url = {https://www.osti.gov/biblio/1465406},
journal = {Journal of Physical Chemistry. C},
issn = {ISSN 1932-7447},
number = {51},
volume = {120},
place = {United States},
publisher = {American Chemical Society},
year = {2016},
month = {12}}
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOD; National Science Foundation (NSF); Danish Council for Independent Research (DFF); Innovation Fund Denmark (IFD)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1465406
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 51 Vol. 120; ISSN 1932-7447
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