Understanding Dimethyl Methylphosphonate Adsorption and Decomposition on Mesoporous CeO 2

Li, Tianyu; Tsyshevsky, Roman; Algrim, Lucas; McEntee, Monica; Durke, Erin M.; Eichhorn, Bryan; Karwacki, Christopher; Zachariah, Michael R.; Kuklja, Maija M.; Rodriguez, Efrain E.

doi:10.1021/acsami.1c16668

Understanding Dimethyl Methylphosphonate Adsorption and Decomposition on Mesoporous CeO ₂

Journal Article · Wed Nov 03 04:00:00 EDT 2021 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.1c16668· OSTI ID:1981986

Li, Tianyu ^[1]; Tsyshevsky, Roman ^[2]; Algrim, Lucas ^[3]; McEntee, Monica ^[4]; Durke, Erin M. ^[4]; ^[1]; Karwacki, Christopher ^[4]; ^[3]; ^[2]; ^[1]

Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States
Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742, United States
Department of Chemical and Environmental Engineering, University of California Riverside, Riverside, California 92521, United States
US Army Combat Capabilities Development Command Chemical Biological Center, 8198 Blackhawk Road, Aberdeen Proving Ground, Aberdeen, Maryland 21010, United States

Not provided.

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

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981986

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 45 Vol. 13; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (59)

Adsorption and Destruction of the G-Series Nerve Agent Simulant Dimethyl Methylphosphonate on Zinc Oxide Holdren, Scott; Tsyshevsky, Roman; Fears, Kenan ACS Catalysis, Vol. 9, Issue 2 https://doi.org/10.1021/acscatal.8b02999	journal	December 2018
Ordered mesoporous metal oxides: synthesis and applications Ren, Yu; Ma, Zhen; Bruce, Peter G. Chemical Society Reviews, Vol. 41, Issue 14 https://doi.org/10.1039/c2cs35086f	journal	January 2012
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
Decomposition of Dimethyl Methylphosphonate (DMMP) on Supported Cerium and Iron Co-Impregnated Oxides at Room Temperature Mitchell, Mark B.; Sheinker, Viktor N.; Tesfamichael, Aron B. The Journal of Physical Chemistry B, Vol. 107, Issue 2 https://doi.org/10.1021/jp021836m	journal	December 2002
Shape-selective synthesis of nanoceria for degradation of paraoxon as a chemical warfare simulant Trenque, Isabelle; Magnano, Greta Camilla; Bolzinger, Marie Alexandrine Physical Chemistry Chemical Physics, Vol. 21, Issue 10 https://doi.org/10.1039/c9cp00179d	journal	January 2019
Fixed Feed Temperature-Programmed Modulation—A Quantitative Method To Obtain Thermophysical Parameters: Application to Chemical Warfare Agent Adsorbents Gibbons, William T.; Holdren, Scott; Hu, Junkai The Journal of Physical Chemistry C, Vol. 123, Issue 20 https://doi.org/10.1021/acs.jpcc.8b08991	journal	March 2019
Surface Faceting and Reconstruction of Ceria Nanoparticles Yang, Chengwu; Yu, Xiaojuan; Heißler, Stefan Angewandte Chemie International Edition, Vol. 56, Issue 1 https://doi.org/10.1002/anie.201609179	journal	December 2016
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
Spectroscopically Resolved Binding Sites for the Adsorption of Sarin Gas in a Metal–Organic Framework: Insights beyond Lewis Acidity Harvey, Jacob A.; McEntee, Monica L.; Garibay, Sergio J. The Journal of Physical Chemistry Letters, Vol. 10, Issue 17 https://doi.org/10.1021/acs.jpclett.9b01867	journal	August 2019
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
Catalytic Properties of Ceria and CeO ₂ -Containing Materials Trovarelli, Alessandro Catalysis Reviews, Vol. 38, Issue 4 https://doi.org/10.1080/01614949608006464	journal	November 1996
Multimodal Characterization of Materials and Decontamination Processes for Chemical Warfare Protection Ebrahim, Amani M.; Plonka, Anna M.; Tian, Yiyao ACS Applied Materials & Interfaces, Vol. 12, Issue 13 https://doi.org/10.1021/acsami.9b19494	journal	December 2019
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
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
Designing Oxide Aerogels With Enhanced Sorptive and Degradative Activity for Acute Chemical Threats Novak, Travis G.; DeSario, Paul A.; Long, Jeffrey W. Frontiers in Materials, Vol. 8 https://doi.org/10.3389/fmats.2021.674798	journal	May 2021
Degradation of Fatal Toxic Nerve Agents on Dry TiO ₂ Tsyshevsky, Roman; McEntee, Monica; Durke, Erin M. ACS Applied Materials & Interfaces, Vol. 13, Issue 1 https://doi.org/10.1021/acsami.0c19261	journal	December 2020
A critical review on visible-light-response CeO2-based photocatalysts with enhanced photooxidation of organic pollutants Ma, Ran; Zhang, Sai; Wen, Tao Catalysis Today, Vol. 335 https://doi.org/10.1016/j.cattod.2018.11.016	journal	September 2019
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
Kinetics of Dimethyl Methylphosphonate Adsorption and Decomposition on Zirconium Hydroxide Using Variable Temperature In Situ Attenuated Total Reflection Infrared Spectroscopy Jeon, Seokmin; Schweigert, Igor V.; Pehrsson, Pehr E. ACS Applied Materials & Interfaces, Vol. 12, Issue 13 https://doi.org/10.1021/acsami.9b21846	journal	February 2020
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/physrev.136.b864	journal	November 1964
Trends in Adhesion Energies of Gold on MgO(100), Rutile TiO ₂ (110), and CeO ₂ (111) Surfaces: A Comparative DFT Study Tosoni, Sergio; Pacchioni, Gianfranco The Journal of Physical Chemistry C, Vol. 121, Issue 51 https://doi.org/10.1021/acs.jpcc.7b09429	journal	December 2017
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
Decomposition of Dimethyl Methylphosphonate (DMMP) on Alumina-Supported Iron Oxide Tesfai, Teweldemedhin M.; Sheinker, V. N.; Mitchell, Mark B. The Journal of Physical Chemistry B, Vol. 102, Issue 38 https://doi.org/10.1021/jp980690h	journal	September 1998
Reactive adsorption of toxic organophosphates parathion methyl and DMMP on nanostructured Ti/Ce oxides and their composites Henych, Jiří; Janoš, Pavel; Kormunda, Martin Arabian Journal of Chemistry, Vol. 12, Issue 8 https://doi.org/10.1016/j.arabjc.2016.06.002	journal	December 2019
Ordered Mesoporous CeO ₂ Synthesized by Nanocasting from Cubic Ia3d Mesoporous MCM-48 Silica: Formation, Characterization and Photocatalytic Activity Ji, Pengfei; Zhang, Jinlong; Chen, Feng The Journal of Physical Chemistry C, Vol. 112, Issue 46 https://doi.org/10.1021/jp8054087	journal	October 2008
Facile Decomposition of Organophosphonates by Dual Lewis Sites on a Fe ₃ O ₄ (111) Film Walenta, Constantin A.; Xu, Fang; Tesvara, Celine The Journal of Physical Chemistry C, Vol. 124, Issue 23 https://doi.org/10.1021/acs.jpcc.0c01708	journal	May 2020
Surface chemistry of organophosphorus compounds Ekerdt, J. G.; Klabunde, K. J.; Shapley, J. R. The Journal of Physical Chemistry, Vol. 92, Issue 22 https://doi.org/10.1021/j100333a005	journal	November 1988
Interaction of dimethyl methylphosphonate with metal oxides Aurian-Blajeni, B.; Boucher, M. M. Langmuir, Vol. 5, Issue 1 https://doi.org/10.1021/la00085a032	journal	January 1989
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
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
The surface chemistry of cerium oxide Mullins, David R. Surface Science Reports, Vol. 70, Issue 1 https://doi.org/10.1016/j.surfrep.2014.12.001	journal	March 2015
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
Raman scattering as a probe of phonon confinement and surface optical modes in semiconducting nanowires Adu, K. W.; Xiong, Q.; Gutierrez, H. R. Applied Physics A, Vol. 85, Issue 3 https://doi.org/10.1007/s00339-006-3716-8	journal	September 2006
Highly selective detection of dimethyl methylphosphonate (DMMP) using CuO nanoparticles /ZnO flowers heterojunction Yoo, Ran; Yoo, Somi; Lee, Dongmei Sensors and Actuators B: Chemical, Vol. 240 https://doi.org/10.1016/j.snb.2016.09.028	journal	March 2017
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
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
Use and mis-use of x-ray photoemission spectroscopy Ce3d spectra of Ce ₂ O ₃ and CeO ₂ Paparazzo, Ernesto Journal of Physics: Condensed Matter, Vol. 30, Issue 34 https://doi.org/10.1088/1361-648x/aad248	journal	August 2018
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
Theoretical investigation of dephosphorylation of phosphate monoesters on CeO2(111) Zhao, Chuanlin; Xu, Ye Catalysis Today, Vol. 312 https://doi.org/10.1016/j.cattod.2018.02.033	journal	August 2018
Thermal Decomposition of Dimethyl Methylphosphonate over Manganese Oxide Catalysts Segal, Scott R.; Cao, Lixin; Suib, Steven L. Journal of Catalysis, Vol. 198, Issue 1 https://doi.org/10.1006/jcat.2000.3126	journal	February 2001
Theoretical analysis of the adsorption of phosphoric acid and model phosphate monoesters on CeO2(111) Bhasker-Ranganath, Suman; Zhao, Chuanlin; Xu, Ye Surface Science, Vol. 705 https://doi.org/10.1016/j.susc.2020.121776	journal	March 2021
Synthesis of thermally stable mesoporous cerium oxide with nanocrystalline frameworks using mesoporous silica templates Laha, S. C.; Ryoo, R. Chem. Commun., Issue 17 https://doi.org/10.1039/b305524h	journal	January 2003
Model-based optimization of parameters for degradation reaction of an organophosphorus pesticide, paraoxon, using CeO2 nanoparticles in water media Salerno, Alicia; Pitault, Isabelle; Devers, Thierry Environmental Toxicology and Pharmacology, Vol. 53 https://doi.org/10.1016/j.etap.2017.04.020	journal	July 2017
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/physrevb.57.1505	journal	January 1998
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
Quantum size effects in Raman spectra of Si nanocrystals Faraci, Giuseppe; Gibilisco, Santo; Pennisi, Agata R. Journal of Applied Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.3567908	journal	April 2011
MCM-48-like Large Mesoporous Silicas with Tailored Pore Structure: Facile Synthesis Domain in a Ternary Triblock Copolymer−Butanol−Water System Kim, Tae-Wan; Kleitz, Freddy; Paul, Blain Journal of the American Chemical Society, Vol. 127, Issue 20, p. 7601-7610 https://doi.org/10.1021/ja042601m	journal	May 2005
Vapor-phase decomposition of dimethyl methylphosphonate (DMMP), a sarin surrogate, in presence of metal oxides Mukhopadhyay, Shomik; Schoenitz, Mirko; Dreizin, Edward L. Defence Technology, Vol. 17, Issue 4 https://doi.org/10.1016/j.dt.2020.08.010	journal	August 2021
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
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
A fundamental parameters approach to X-ray line-profile fitting Cheary, R. W.; Coelho, A. Journal of Applied Crystallography, Vol. 25, Issue 2 https://doi.org/10.1107/s0021889891010804	journal	April 1992
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
Synthesis of non-siliceous mesoporous oxides Gu, Dong; Schüth, Ferdi Chem. Soc. Rev., Vol. 43, Issue 1 https://doi.org/10.1039/c3cs60155b	journal	January 2014
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
Molecular and dissociative adsorption of DMMP, Sarin and Soman on dry and wet TiO2(110) using density functional theory Quintero, Yenny Cardona; Nagarajan, Ramanathan Surface Science, Vol. 675 https://doi.org/10.1016/j.susc.2018.04.002	journal	September 2018
IR spectroscopic investigations of chemical and photochemical reactions on metal oxides: bridging the materials gap Wang, Yuemin; Wöll, Christof Chemical Society Reviews, Vol. 46, Issue 7 https://doi.org/10.1039/c6cs00914j	journal	January 2017
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
Fundamentals and Catalytic Applications of CeO ₂ -Based Materials Montini, Tiziano; Melchionna, Michele; Monai, Matteo Chemical Reviews, Vol. 116, Issue 10 https://doi.org/10.1021/acs.chemrev.5b00603	journal	April 2016

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