Adsorption and Destruction of the G-Series Nerve Agent Simulant Dimethyl Methylphosphonate on Zinc Oxide

Holdren, Scott; Tsyshevsky, Roman; Fears, Kenan; Owrutsky, Jeffrey; Wu, Tao; Wang, Xizheng; Eichhorn, Bryan W.; Kuklja, Maija M.; Zachariah, Michael R.

doi:10.1021/acscatal.8b02999

Title: Adsorption and Destruction of the G-Series Nerve Agent Simulant Dimethyl Methylphosphonate on Zinc Oxide

Journal Article · Fri Dec 14 00:00:00 EST 2018 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.8b02999· OSTI ID:1543707

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

^[3];

^[1]; Wang, Xizheng ^[1]; Eichhorn, Bryan W. ^[1]; Kuklja, Maija M. ^[1];

^[1]

Univ. of Maryland, College Park, MD (United States)
Chemistry Division, U.S. Naval Research Laboratory, Washington, DC 20375, United States
U.S. Naval Research Laboratory, Washington D.C. (United States)

Organophosphorus chemical warfare agents (CWAs) are extremely toxic compounds that are nominally mitigated with gas mask filtration employing metal oxide impregnated activated carbon filtration material. To develop more effective sorbents, it is important to understand the surface chemistry between these organophosphorus compounds and the individual components that make up these filtration materials. In this study, density functional theory (DFT) and Fourier transform infrared spectroscopy (FTIR) were employed to investigate the adsorption and decomposition mechanisms between a sarin simulant molecule, dimethyl methylphosphonate (DMMP), and zinc oxide, which is a component found in current filtration materials. Theoretical calculations show that DMMP readily adsorbs to a pristine and hydroxylated ZnO ($$101\bar 0$$) surface with average adsorption energies of 132 and 65 kJ mol^–1, respectively. Experimental diffuse reflectance fourier transform infrared spectroscopy (DRIFTS) reveals that ZnO adsorbs water and readily hydroxylates under ambient conditions, which can facilitate adsorption through hydrogen bonding of the P$$=$$O to ZnO surface hydroxyls. FTIR gas phase analysis also reveals that DMMP decomposes in the presence of ZnO nanoparticles (NPs) to produce methanol at room temperature. Assuming a fully hydroxylated surface of ZnO, DFT calculations reveal several plausible mechanisms for DMMP decomposition to form methanol with an activation energy barrier of 99.6 kJ mol^–1. Finally, on the basis of this energy barrier to decompose DMMP, a turnover frequency (TOF) of only 3.5 × 10^–7 s^–1 is calculated assuming full coverage of DMMP on the ZnO nanoparticles tested. This value is qualitatively consistent with experimental results.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543707

Journal Information:: ACS Catalysis, Vol. 9, Issue 2; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 46 works

Citation information provided by
Web of Science

References (70)

Adsorption and Decomposition of Dimethyl Methylphosphonate on Metal Oxides Mitchell, Mark B.; Sheinker, V. N.; Mintz, Eric A. The Journal of Physical Chemistry B, Vol. 101, Issue 51 https://doi.org/10.1021/jp972724b	journal	December 1997
Thermocatalytic Oxidation of Dimethyl Methylphosphonate on Supported Metal Oxides Cao, Lixin; Segal, Scott R.; Suib, Steven L. Journal of Catalysis, Vol. 194, Issue 1 https://doi.org/10.1006/jcat.2000.2914	journal	August 2000
Quantitative Study of the Decomposition of Dimethyl Methylphosphonate (DMMP) on Metal Oxides at Room Temperature and Above Sheinker, Viktor N.; Mitchell, Mark B. Chemistry of Materials, Vol. 14, Issue 3 https://doi.org/10.1021/cm010758x	journal	March 2002
The Room Temperature Decomposition Mechanism of Dimethyl Methylphosphonate (DMMP) on Alumina-Supported Cerium Oxide − Participation of Nano-Sized Cerium Oxide Domains Mitchell, Mark B.; Sheinker, Viktor N.; Cox, Woodrow W. The Journal of Physical Chemistry B, Vol. 108, Issue 5 https://doi.org/10.1021/jp035590c	journal	February 2004
Dimethyl methylphosphonate decomposition on fully oxidized and partially reduced ceria thin films Chen, Donna A.; Ratliff, Jay S.; Hu, Xiaofeng Surface Science, Vol. 604, Issue 5-6 https://doi.org/10.1016/j.susc.2009.12.028	journal	March 2010
Adsorption and Decomposition of Dimethyl Methylphosphonate on Y 2 O 3 Nanoparticles Gordon, Wesley O.; Tissue, Brian M.; Morris, John R. The Journal of Physical Chemistry C, Vol. 111, Issue 8 https://doi.org/10.1021/jp0650376	journal	January 2007
Thermal Decomposition of a Chemical Warfare Agent Simulant (DMMP) on TiO 2 : Adsorbate Reactions with Lattice Oxygen as Studied by Infrared Spectroscopy Panayotov, Dimitar A.; Morris, John R. The Journal of Physical Chemistry C, Vol. 113, Issue 35 https://doi.org/10.1021/jp9036233	journal	August 2009
Adsorption and Decomposition of Dimethyl Methylphosphonate on TiO ₂ Rusu, Camelia N.; Yates, John T. The Journal of Physical Chemistry B, Vol. 104, Issue 51 https://doi.org/10.1021/jp002560q	journal	December 2000
A TPD/AES study of the interaction of dimethyl methylphosphonate with iron oxide (.alpha.-Fe2O3) and silicon dioxide Henderson, M. A.; Jin, T.; White, J. M. The Journal of Physical Chemistry, Vol. 90, Issue 19 https://doi.org/10.1021/j100410a027	journal	September 1986
Dimethyl Methylphosphonate Decomposition on Cu Surfaces: Supported Cu Nanoclusters and Films on TiO ₂ (110) Ma, S.; Zhou, J.; Kang, Y. C. Langmuir, Vol. 20, Issue 22 https://doi.org/10.1021/la048594x	journal	October 2004
Adsorption of Dimethyl Methylphosphonate on MoO ₃ : The Role of Oxygen Vacancies Head, Ashley R.; Tsyshevsky, Roman; Trotochaud, Lena The Journal of Physical Chemistry C, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpcc.6b07340	journal	December 2016
Adsorption and decomposition of dimethyl methylphosphonate on size-selected (MoO ₃ ) ₃ clusters Tang, Xin; Hicks, Zachary; Wang, Linjie Physical Chemistry Chemical Physics, Vol. 20, Issue 7 https://doi.org/10.1039/C7CP08427G	journal	January 2018
Environmental Effects on Zirconium Hydroxide Nanoparticles and Chemical Warfare Agent Decomposition: Implications of Atmospheric Water and Carbon Dioxide Balow, Robert B.; Lundin, Jeffrey G.; Daniels, Grant C. ACS Applied Materials & Interfaces, Vol. 9, Issue 45 https://doi.org/10.1021/acsami.7b10902	journal	October 2017
Mechanism and Kinetics for Reaction of the Chemical Warfare Agent Simulant, DMMP( g ), with Zirconium(IV) MOFs: An Ultrahigh-Vacuum and DFT Study Wang, G.; Sharp, C.; Plonka, A. M. The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b00070	journal	May 2017
Dimethyl methylphosphonate adsorption and decomposition on MoO ₂ as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations Head, Ashley R.; Tsyshevsky, Roman; Trotochaud, Lena Journal of Physics: Condensed Matter, Vol. 30, Issue 13 https://doi.org/10.1088/1361-648X/aab192	journal	March 2018
Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide Trotochaud, Lena; Tsyshevsky, Roman; Holdren, Scott Chemistry of Materials, Vol. 29, Issue 17 https://doi.org/10.1021/acs.chemmater.7b02489	journal	August 2017
Destruction and Detection of Chemical Warfare Agents Kim, Kibong; Tsay, Olga G.; Atwood, David A. Chemical Reviews, Vol. 111, Issue 9 https://doi.org/10.1021/cr100193y	journal	September 2011
Update 1 of: Destruction and Detection of Chemical Warfare Agents Jang, Yoon Jeong; Kim, Kibong; Tsay, Olga G. Chemical Reviews, Vol. 115, Issue 24 https://doi.org/10.1021/acs.chemrev.5b00402	journal	December 2015
Uptake of a Chemical Warfare Agent Simulant (DMMP) on TiO ₂ : Reactive Adsorption and Active Site Poisoning Panayotov, Dimitar A.; Morris, John R. Langmuir, Vol. 25, Issue 6 https://doi.org/10.1021/la804018b	journal	March 2009
Hydrolysis of Dimethyl Methylphosphonate by the Cyclic Tetramer of Zirconium Hydroxide Schweigert, Igor V.; Gunlycke, Daniel The Journal of Physical Chemistry A, Vol. 121, Issue 40 https://doi.org/10.1021/acs.jpca.7b06403	journal	October 2017
Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts Martínez-Suárez, Luis; Siemer, Niklas; Frenzel, Johannes ACS Catalysis, Vol. 5, Issue 7 https://doi.org/10.1021/acscatal.5b00442	journal	June 2015
Supported Single Pt ₁ /Au ₁ Atoms for Methanol Steam Reforming Gu, Xiang-Kui; Qiao, Botao; Huang, Chuan-Qi ACS Catalysis, Vol. 4, Issue 11 https://doi.org/10.1021/cs500740u	journal	October 2014
Role of ZnO and CeO _x in Cu-Based Model Catalysts in Activation of H ₂ O and CO ₂ Dynamics Studied by in Situ Ultraviolet–Visible and X-ray Photoelectron Spectroscopy Bu, Yibin; Weststrate, C. J.; Niemantsverdriet, J. W. ACS Catalysis, Vol. 6, Issue 12 https://doi.org/10.1021/acscatal.6b02242	journal	October 2016
Promoting Strong Metal Support Interaction: Doping ZnO for Enhanced Activity of Cu/ZnO:M (M = Al, Ga, Mg) Catalysts Schumann, Julia; Eichelbaum, Maik; Lunkenbein, Thomas ACS Catalysis, Vol. 5, Issue 6 https://doi.org/10.1021/acscatal.5b00188	journal	April 2015
Detection of dimethyl methyl phosphonate – a simulant of sarin: The highly toxic chemical warfare – using platinum activated nanocrystalline ZnO thick films Patil, L. A.; Bari, A. R.; Shinde, M. D. Sensors and Actuators B: Chemical, Vol. 161, Issue 1 https://doi.org/10.1016/j.snb.2011.10.047	journal	January 2012
Study of a QCM Dimethyl Methylphosphonate Sensor Based on a ZnO-Modified Nanowire-Structured Manganese Dioxide Film Pei, Zhifu; Ma, Xingfa; Ding, Pengfei Sensors, Vol. 10, Issue 9 https://doi.org/10.3390/s100908275	journal	September 2010
DMMP gas sensing behavior of ZnO-coated single-wall carbon nanotube network sensors Yang, Myung; Kim, Hong Chan; Hong, Seong-Hyeon Materials Letters, Vol. 89 https://doi.org/10.1016/j.matlet.2012.08.142	journal	December 2012
Highly sensitive gas sensor based on Al-doped ZnO nanoparticles for detection of dimethyl methylphosphonate as a chemical warfare agent simulant Yoo, Ran; Cho, Sungmee; Song, Min-Jung Sensors and Actuators B: Chemical, Vol. 221 https://doi.org/10.1016/j.snb.2015.06.076	journal	December 2015
Nanocrystalline zinc oxide for the decontamination of sarin Mahato, T. H.; Prasad, G. K.; Singh, Beer Journal of Hazardous Materials, Vol. 165, Issue 1-3 https://doi.org/10.1016/j.jhazmat.2008.10.126	journal	June 2009
Zinc Oxide Prepared by Homogeneous Hydrolysis with Thioacetamide, Its Destruction of Warfare Agents, and Photocatalytic Activity Houšková, Vendula; Štengl, Václav; Bakardjieva, Snejana The Journal of Physical Chemistry A, Vol. 111, Issue 20 https://doi.org/10.1021/jp070878d	journal	April 2007
Zinc oxide nanocubes as a destructive nanoadsorbent for the neutralization chemistry of 2-chloroethyl phenyl sulfide: A sulfur mustard simulant Kiani, Armin; Dastafkan, Kamran Journal of Colloid and Interface Science, Vol. 478 https://doi.org/10.1016/j.jcis.2016.06.025	journal	September 2016
Decontamination of chemical warfare sulfur mustard agent simulant by ZnO nanoparticles Sadeghi, Meysam; Yekta, Sina; Ghaedi, Hamed International Nano Letters, Vol. 6, Issue 3 https://doi.org/10.1007/s40089-016-0183-x	journal	July 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
An Electron Density Residual Study of Zinc Oxide Sawada, Haruo; Wang, Ruiping; Sleight, Arthur W. Journal of Solid State Chemistry, Vol. 122, Issue 1 https://doi.org/10.1006/jssc.1996.0095	journal	February 1996
The chemistry and physics of zinc oxide surfaces Woll, C. Progress in Surface Science, Vol. 82, Issue 2-3 https://doi.org/10.1016/j.progsurf.2006.12.002	journal	January 2007
Towards extending the applicability of density functional theory to weakly bound systems Wu, X.; Vargas, M. C.; Nayak, S. The Journal of Chemical Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.1412004	journal	November 2001
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Partial Dissociation of Water Leads to Stable Superstructures on the Surface of Zinc Oxide Meyer, Bernd; Marx, Dominik; Dulub, Olga Angewandte Chemie International Edition, Vol. 43, Issue 48 https://doi.org/10.1002/anie.200461696	journal	December 2004
Precision Determination of the Lattice Constants of Zinc Oxide Heller, R. B.; McGannon, J.; Weber, A. H. Journal of Applied Physics, Vol. 21, Issue 12 https://doi.org/10.1063/1.1699591	journal	December 1950
Ambient Volatility of DMMP Tevault, D. E.; Buchanan, J. H.; Buettner, L. C. International Journal of Thermophysics, Vol. 27, Issue 2 https://doi.org/10.1007/s10765-006-0044-3	journal	March 2006
The Nature of Apodization in Fourier Transform Spectroscopy Rabolt, John F.; Bellar, Robert Applied Spectroscopy, Vol. 35, Issue 1 https://doi.org/10.1366/0003702814731987	journal	January 1981
Multiplicative Correction of Phase Errors in Fourier Spectroscopy Sanderson, R. B.; Bell, E. E. Applied Optics, Vol. 12, Issue 2 https://doi.org/10.1364/AO.12.000266	journal	January 1973
Quantum-Chemical Study of the Adsorption of DMMP and Sarin on γ-Al ₂ O ₃ Bermudez, V. M. The Journal of Physical Chemistry C, Vol. 111, Issue 9 https://doi.org/10.1021/jp066439g	journal	February 2007
Computational Study of Environmental Effects in the Adsorption of DMMP, Sarin, and VX on γ-Al ₂ O ₃ : Photolysis and Surface Hydroxylation Bermudez, V. M. The Journal of Physical Chemistry C, Vol. 113, Issue 5 https://doi.org/10.1021/jp809053u	journal	January 2009
Role of Atmospheric CO ₂ and H ₂ O Adsorption on ZnO and CuO Nanoparticle Aging: Formation of New Surface Phases and the Impact on Nanoparticle Dissolution Gankanda, Aruni; Cwiertny, David M.; Grassian, Vicki H. The Journal of Physical Chemistry C, Vol. 120, Issue 34 https://doi.org/10.1021/acs.jpcc.6b05931	journal	August 2016
Dynamic Behavior of Carbonate Species on Metal Oxide Surface: Oxygen Scrambling between Adsorbed Carbon Dioxide and Oxide Surface Tsuji, Hideto; Okamura-Yoshida, Akie; Shishido, Tetsuya Langmuir, Vol. 19, Issue 21 https://doi.org/10.1021/la0342666	journal	October 2003
ZnO(101̅0) Surface Hydroxylation under Ambient Water Vapor Newberg, John T.; Goodwin, Chris; Arble, Chris The Journal of Physical Chemistry B, Vol. 122, Issue 2 https://doi.org/10.1021/acs.jpcb.7b03335	journal	August 2017
X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe ₃ O ₄ (001) Surface at Near-Ambient Conditions Kendelewicz, T.; Kaya, S.; Newberg, J. T. The Journal of Physical Chemistry C, Vol. 117, Issue 6 https://doi.org/10.1021/jp3078024	journal	February 2013
Formation of hydroxyl and water layers on MgO films studied with ambient pressure XPS Newberg, John T.; Starr, David E.; Yamamoto, Susumu Surface Science, Vol. 605, Issue 1-2 https://doi.org/10.1016/j.susc.2010.10.004	journal	January 2011
Autocatalytic Surface Hydroxylation of MgO(100) Terrace Sites Observed under Ambient Conditions Newberg, John T.; Starr, David E.; Yamamoto, Susumu The Journal of Physical Chemistry C, Vol. 115, Issue 26 https://doi.org/10.1021/jp200235v	journal	June 2011
Interactions and Binding Energies of Dimethyl Methylphosphonate and Dimethyl Chlorophosphate with Amorphous Silica Wilmsmeyer, Amanda R.; Uzarski, Joshua; Barrie, Patrick J. Langmuir, Vol. 28, Issue 30 https://doi.org/10.1021/la301938f	journal	July 2012
An Infrared Study of Adsorbed Organophosphonates on Silica: A Prefiltering Strategy for the Detection of Nerve Agents on Metal Oxide Sensors Kanan, Sofian M.; Tripp, Carl P. Langmuir, Vol. 17, Issue 7 https://doi.org/10.1021/la001624l	journal	April 2001
Effect of Humidity on the Interaction of Dimethyl Methylphosphonate (DMMP) Vapor with SiO ₂ and Al ₂ O ₃ Surfaces, Studied Using Infrared Attenuated Total Reflection Spectroscopy Bermudez, V. M. Langmuir, Vol. 26, Issue 23 https://doi.org/10.1021/la103381r	journal	December 2010
Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate Tsyshevsky, Roman V.; Sharia, Onise; Kuklja, Maija M. The Journal of Physical Chemistry C, Vol. 117, Issue 35 https://doi.org/10.1021/jp407754q	journal	August 2013
Effect of Polar Surfaces on Decomposition of Molecular Materials Kuklja, Maija M.; Tsyshevsky, Roman V.; Sharia, Onise Journal of the American Chemical Society, Vol. 136, Issue 38 https://doi.org/10.1021/ja506297e	journal	September 2014
Predicting proton transfer barriers with density functional methods Sadhukhan, Shaumo; Muñoz, David; Adamo, Carlo Chemical Physics Letters, Vol. 306, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)00442-X	journal	June 1999
A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries Nachimuthu, Santhanamoorthi; Gao, Jiali; Truhlar, Donald G. Chemical Physics, Vol. 400 https://doi.org/10.1016/j.chemphys.2012.01.014	journal	May 2012
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Nanocrystals as Stoichiometric Reagents with Unique Surface Chemistry Klabunde, Kenneth J.; Stark, Jane; Koper, Olga The Journal of Physical Chemistry, Vol. 100, Issue 30 https://doi.org/10.1021/jp960224x	journal	January 1996
Experimental Study of Dimethyl Methylphosphonate Decomposition over Anatase TiO ₂ Trubitsyn, Dmitry A.; Vorontsov, Alexander V. The Journal of Physical Chemistry B, Vol. 109, Issue 46 https://doi.org/10.1021/jp053793q	journal	November 2005
Fourier transform infrared photoacoustic spectroscopy study of the adsorption of organophosphorus compounds on heat-treated magnesium oxide Li, Yong Xi.; Schlup, John R.; Klabunde, Kenneth J. Langmuir, Vol. 7, Issue 7 https://doi.org/10.1021/la00055a018	journal	July 1991
Adsorption and decomposition of dimethyl methylphosphonate on an aluminum oxide surface Templeton, M. K.; Weinberg, W. H. Journal of the American Chemical Society, Vol. 107, Issue 1 https://doi.org/10.1021/ja00287a018	journal	January 1985
Catalysis Science of Bulk Mixed Oxides Wachs, Israel E.; Routray, Kamalakanta ACS Catalysis, Vol. 2, Issue 6 https://doi.org/10.1021/cs2005482	journal	April 2012
What Makes a Good Catalyst for the Deacon Process? Over, Herbert; Schomäcker, Reinhard ACS Catalysis, Vol. 3, Issue 5 https://doi.org/10.1021/cs300735e	journal	April 2013
Catalysis Applications of Size-Selected Cluster Deposition Vajda, Stefan; White, Michael G. ACS Catalysis, Vol. 5, Issue 12 https://doi.org/10.1021/acscatal.5b01816	journal	November 2015

Cited By (2)

A protein nanocomposite for ultra-fast, efficient and non-irritating skin decontamination of nerve agents Wang, Jiapeng; Li, Yao; Huang, Jingyi Nanoscale, Vol. 12, Issue 7 https://doi.org/10.1039/c9nr09015k	journal	January 2020
Chitosan-Derived Porous Activated Carbon for the Removal of the Chemical Warfare Agent Simulant Dimethyl Methylphosphonate Nanomaterials, Vol. 9, Issue 12 https://doi.org/10.3390/nano9121703	journal	November 2019

Similar Records

Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide

Journal Article · Fri May 29 00:00:00 EDT 2020 · Surface Science · OSTI ID:1543707

Tsyshevsky, Roman; Head, Ashley R.; Trotochaud, Lena; +2 more

Adsorption and decomposition of dimethyl methylphosphonate on size-selected (MoO ₃ ) ₃ clusters

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Physical Chemistry Chemical Physics · OSTI ID:1543707

Tang, Xin; Hicks, Zachary; Wang, Linjie; +5 more

Thermal desorption of dimethyl methylphosphonate from MoO ₃

Journal Article · Fri Mar 03 00:00:00 EST 2017 · Catalysis, Structure & Reactivity · OSTI ID:1543707

Head, Ashley R.; Tang, Xin; Hicks, Zachary; +12 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemistry
ZnO
chemical warfare agent
DFT
DRIFTS
hydroxyl
decontamination
filtration

Title: Adsorption and Destruction of the G-Series Nerve Agent Simulant Dimethyl Methylphosphonate on Zinc Oxide

Citation Formats

References (70)

Cited By (2)

Similar Records

Related Subjects