Recruiting Perovskites to Degrade Toxic Trinitrotoluene

Mastrikov, Yuri A.; Tsyshevsky, Roman; Wang, Fenggong; Kuklja, Maija M.

doi:10.3390/ma14237387

Recruiting Perovskites to Degrade Toxic Trinitrotoluene

Journal Article · Thu Dec 02 00:00:00 EST 2021 · Materials

DOI:https://doi.org/10.3390/ma14237387· OSTI ID:1983121

^[1]; Tsyshevsky, Roman ^[1]; Wang, Fenggong ^[1]; ^[1]

Univ. of Maryland, College Park, MD (United States)

Everybody knows TNT, the most widely used explosive material and a universal measure of the destructiveness of explosions. A long history of use and extensive manufacture of toxic TNT leads to the accumulation of these materials in soil and groundwater, which is a significant concern for environmental safety and sustainability. Reliable and cost-efficient technologies for removing or detoxifying TNT from the environment are lacking. Despite the extreme urgency, this remains an outstanding challenge that often goes unnoticed. We report here that highly controlled energy release from explosive molecules can be accomplished rather easily by preparing TNT–perovskite mixtures with a tailored perovskite surface morphology at ambient conditions. These results offer new insight into understanding the sensitivity of high explosives to detonation initiation and enable many novel applications, such as new concepts in harvesting and converting chemical energy, the design of new, improved energetics with tunable characteristics, the development of powerful fuels and miniaturized detonators, and new ways for eliminating toxins from land and water.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; TG-DMR150074; TG-DMR-130077

OSTI ID:: 1983121

Journal Information:: Materials, Vol. 14, Issue 23; ISSN 1996-1944

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (59)

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
Can a Photosensitive Oxide Catalyze Decomposition of Energetic Materials? Wang, Fenggong; Tsyshevsky, Roman; Zverev, Anton The Journal of Physical Chemistry C, Vol. 121, Issue 2 https://doi.org/10.1021/acs.jpcc.6b10127	journal	January 2017
The mechanical response of tnt and a composite, Composition B, of TNT and RDX to compressive stress: III dependence on processing and composition Wiegand, D. A.; Pinto, J. Journal of Energetic Materials, Vol. 9, Issue 5 https://doi.org/10.1080/07370659108019381	journal	December 1991
Biological Degradation of 2,4,6-Trinitrotoluene Esteve-Nunez, A.; Caballero, A.; Ramos, J. L. Microbiology and Molecular Biology Reviews, Vol. 65, Issue 3 https://doi.org/10.1128/MMBR.65.3.335-352.2001	journal	September 2001
Design and Synthesis of Energetic Materials Fried, Laurence E.; Manaa, M. Riad; Pagoria, Philip F. Annual Review of Materials Research, Vol. 31, Issue 1 https://doi.org/10.1146/annurev.matsci.31.1.291	journal	August 2001
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
X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate Lytle, Farrel W. Journal of Applied Physics, Vol. 35, Issue 7 https://doi.org/10.1063/1.1702820	journal	July 1964
Alkaline hydrolysis of TNT and TNT in soil followed by thermal treatment of the hydrolysates Saupe, Adrian; Garvens, Hans J.; Heinze, Lars Chemosphere, Vol. 36, Issue 8 https://doi.org/10.1016/S0045-6535(97)10063-7	journal	April 1998
Degradation of 2,4,6-Trinitrotoluene (TNT): Involvement of Protocatechuate 3,4-Dioxygenase (P34O) in Buttiauxella sp. S19-1 Xu, Miao; Liu, Dong; Sun, Ping Toxics, Vol. 9, Issue 10 https://doi.org/10.3390/toxics9100231	journal	September 2021
On the initiation of chemical reactions by electronic excitations in molecular solids Kuklja, M. M. Applied Physics A: Materials Science & Processing, Vol. 76, Issue 3 https://doi.org/10.1007/s00339-002-1821-x	journal	March 2003
Catalytic oxidation of TNT by activated carbon Vasilyeva, G. K.; Kreslavski, V. D.; Shea, P. J. Chemosphere, Vol. 47, Issue 3, p. 311-317 https://doi.org/10.1016/S0045-6535(01)00304-6	journal	April 2002
Improved Stability and Smart-Material Functionality Realized in an Energetic Cocrystal Bolton, Onas; Matzger, Adam J. Angewandte Chemie, Vol. 123, Issue 38 https://doi.org/10.1002/ange.201104164	journal	August 2011
Degradation of munition wastes byPhanerochaete chrysosporium Sublette, Kerry L.; Ganapathy, E. V.; Schwartz, SuRYA Applied Biochemistry and Biotechnology, Vol. 34-35, Issue 1 https://doi.org/10.1007/BF02920591	journal	March 1992
Role of Reduction in the Photocatalytic Degradation of TNT Schmelling, Daniel C.; Gray, Kimberly A.; Kamat, Prashant V. Environmental Science & Technology, Vol. 30, Issue 8 https://doi.org/10.1021/es950896l	journal	July 1996
2,4,6-Trinitrotoluene - A Useful Starting Compound in the Synthesis of Modern Energetic Compounds: 2,4,6-Trinitrotoluene - A Useful Starting Compound in the Synthesis of Modern Energetic Compounds Szala, Mateusz; Sabatini, Jesse J. Zeitschrift für anorganische und allgemeine Chemie, Vol. 644, Issue 5 https://doi.org/10.1002/zaac.201700414	journal	February 2018
Surface properties of atomically flat poly-crystalline SrTiO3 Woo, Sungmin; Jeong, Hoidong; Lee, Sang A. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep08822	journal	March 2015
Granular activated carbon pilot treatment studies for explosives removal from contaminated groundwater Wujcik, W. J.; Lowe, W. L.; Marks, P. J. Environmental Progress, Vol. 11, Issue 3 https://doi.org/10.1002/ep.670110311	journal	August 1992
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Kinetics and mechanism of TNT degradation in TiO2 photocatalysis Son, Hyun-Seok; Lee, So-Jin; Cho, Il-Hyoung Chemosphere, Vol. 57, Issue 4 https://doi.org/10.1016/j.chemosphere.2004.05.008	journal	October 2004
Surface Coating of RDX with a Composite of TNT and an Energetic-Polymer and its Safety Investigation An, Chong-Wei; Li, Feng-Sheng; Song, Xiao-Lan Propellants, Explosives, Pyrotechnics, Vol. 34, Issue 5 https://doi.org/10.1002/prep.200700286	journal	October 2009
Formation of Diamond by Explosive Shock DeCarli, P. S.; Jamieson, J. C. Science, Vol. 133, Issue 3467 https://doi.org/10.1126/science.133.3467.1821	journal	June 1961
Adsorption and degradation mechanism of 2,4,6-trinitrotoluene on TiO2 (110) surface Mishra, Shashi B.; Marutheeswaran, S.; Roy, Somnath C. Surface Science, Vol. 713 https://doi.org/10.1016/j.susc.2021.121902	journal	November 2021
Thermal decomposition of energetic materials. 62. Reconciliation of the kinetics and mechanisms of TNT on the time scale from microseconds to hours Brill, T. B.; James, K. J. The Journal of Physical Chemistry, Vol. 97, Issue 34 https://doi.org/10.1021/j100136a018	journal	August 1993
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
Photocatalytic Oxidation of Organic Acids on Quantum-Sized Semiconductor Colloids Carraway, Elizabeth R.; Hoffman, Amy J.; Hoffmann, Michael R. Environmental Science & Technology, Vol. 28, Issue 5 https://doi.org/10.1021/es00054a007	journal	May 1994
Preparation and Properties of HMX Coated with a Composite of TNT/Energetic Material An, Chongwei; Wang, Jingyu; Xu, Wenzheng Propellants, Explosives, Pyrotechnics, Vol. 35, Issue 4 https://doi.org/10.1002/prep.200900060	journal	February 2010
Thermo-analytical study of a melt cast composition based on cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5 d]imidazole (BCHMX)/trinitrotoluene (TNT) compared with traditional compositions Hussein, Ahmed K.; Elbeih, Ahmed; Zeman, Svatopluk Thermochimica Acta, Vol. 666 https://doi.org/10.1016/j.tca.2018.06.006	journal	August 2018
Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity Guo, Dezhou; An, Qi; Goddard, William A. The Journal of Physical Chemistry C, Vol. 118, Issue 51 https://doi.org/10.1021/jp5093527	journal	December 2014
Ab Initio Kinetics of Gas Phase Decomposition Reactions Sharia, Onise; Kuklja, Maija M. The Journal of Physical Chemistry A, Vol. 114, Issue 48 https://doi.org/10.1021/jp108065c	journal	December 2010
Structural properties of diamond fine particles and clusters prepared by detonation and decomposition of TNT Saha, D. K.; Koga, K.; Takeo, H. Surface Science, Vol. 400, Issue 1-3 https://doi.org/10.1016/S0039-6028(97)00856-X	journal	March 1998
Structures of the ferroelectric phases of barium titanate Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L. The Journal of Physical Chemistry, Vol. 97, Issue 10 https://doi.org/10.1021/j100112a043	journal	March 1993
Untapped potential: exploiting fungi in bioremediation of hazardous chemicals Harms, Hauke; Schlosser, Dietmar; Wick, Lukas Y. Nature Reviews Microbiology, Vol. 9, Issue 3 https://doi.org/10.1038/nrmicro2519	journal	February 2011
Notiz über Trinitrotoluol Wilbrand, J. Annalen der Chemie und Pharmacie, Vol. 128, Issue 2 https://doi.org/10.1002/jlac.18631280206	journal	January 1863
Microbial Transformation of Nitroaromatics in Surface Soils and Aquifer Materials Bradley, P. M.; Chapelle, F. H.; Landmeyer, J. E. Applied and Environmental Microbiology, Vol. 60, Issue 6 https://doi.org/10.1128/aem.60.6.2170-2175.1994	journal	June 1994
Interpol review of detection and characterization of explosives and explosives residues 2016-2019 Klapec, Douglas J.; Czarnopys, Greg; Pannuto, Julie Forensic Science International: Synergy, Vol. 2 https://doi.org/10.1016/j.fsisyn.2020.01.020	journal	January 2020
Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials Tsyshevsky, Roman; Sharia, Onise; Kuklja, Maija Molecules, Vol. 21, Issue 2 https://doi.org/10.3390/molecules21020236	journal	February 2016
Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives Brill, Thomas B.; James, Kenneth J. Chemical Reviews, Vol. 93, Issue 8 https://doi.org/10.1021/cr00024a005	journal	December 1993
Mechanism of Thermal Unimolecular Decomposition of TNT (2,4,6-Trinitrotoluene): A DFT Study Cohen, Revital; Zeiri, Yehuda; Wurzberg, Elhanan The Journal of Physical Chemistry A, Vol. 111, Issue 43 https://doi.org/10.1021/jp072121s	journal	November 2007
Cocrystal Engineering of a Prototype Energetic Material: Supramolecular Chemistry of 2,4,6-Trinitrotoluene Landenberger, Kira B.; Matzger, Adam J. Crystal Growth & Design, Vol. 10, Issue 12 https://doi.org/10.1021/cg101300n	journal	December 2010
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Detection of multiclass explosives and related compounds in soil and water by liquid chromatography-dielectric barrier discharge ionization-mass spectrometry Gilbert-López, Bienvenida; Lara-Ortega, Felipe J.; Robles-Molina, José Analytical and Bioanalytical Chemistry, Vol. 411, Issue 19 https://doi.org/10.1007/s00216-019-01627-2	journal	February 2019
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
Analysis of the biodegradation and phytotoxicity mechanism of TNT, RDX, HMX in alfalfa (Medicago sativa) Yang, Xu; Zhang, Yu; Lai, Jin-long Chemosphere, Vol. 281 https://doi.org/10.1016/j.chemosphere.2021.130842	journal	October 2021
Detonation synthesis ultradispersed diamonds: properties and applications Dolmatov, Valerii Yu Russian Chemical Reviews, Vol. 70, Issue 7 https://doi.org/10.1070/RC2001v070n07ABEH000665	journal	July 2001
Electronic structure and thermodynamic stability of double-layered Sr Ti O 3 ( 001 ) surfaces: Ab initio simulations Heifets, Eugene; Piskunov, Sergei; Kotomin, Eugene A. Physical Review B, Vol. 75, Issue 11 https://doi.org/10.1103/PhysRevB.75.115417	journal	March 2007
Application of advanced oxidation processes for TNT removal: A review Ayoub, Kaidar; van Hullebusch, Eric D.; Cassir, Michel Journal of Hazardous Materials, Vol. 178, Issue 1-3 https://doi.org/10.1016/j.jhazmat.2010.02.042	journal	June 2010
Oxidative Degradation of 2,4,6-Trinitrotoluene by Ozone in an Electrohydraulic Discharge Reactor Lang, P. S.; Ching, W-K.; Willberg, D. M. Environmental Science & Technology, Vol. 32, Issue 20 https://doi.org/10.1021/es980052c	journal	October 1998
Application of a Portable Immunosensor To Detect the Explosives TNT and RDX in Groundwater Samples Bart, John C.; Judd, Linda L.; Hoffman, Karen E. Environmental Science & Technology, Vol. 31, Issue 5 https://doi.org/10.1021/es960777l	journal	April 1997
A review of treatment methods for insensitive high explosive contaminated wastewater Fawcett-Hirst, William; Temple, Tracey J.; Ladyman, Melissa K. Heliyon, Vol. 7, Issue 7 https://doi.org/10.1016/j.heliyon.2021.e07438	journal	July 2021
Bioremediation of soils contaminated with explosives Lewis, Thomas A.; Newcombe, David A.; Crawford, Ronald L. Journal of Environmental Management, Vol. 70, Issue 4 https://doi.org/10.1016/j.jenvman.2003.12.005	journal	April 2004
Study on aerobic degradation of 2,4,6-trinitrotoluene (TNT) using Pseudarthrobacter chlorophenolicus collected from the contaminated site Lamba, Jyoti; Anand, Shalini; Dutta, Jayanti Environmental Monitoring and Assessment, Vol. 193, Issue 2 https://doi.org/10.1007/s10661-021-08869-7	journal	January 2021
Study on Thermal Characteristics of TNT Based Melt‐Cast Explosives Li, Jin‐Shuh; Chen, Jian‐Jing; Hwang, Chyi‐Ching Propellants, Explosives, Pyrotechnics, Vol. 44, Issue 10 https://doi.org/10.1002/prep.201900078	journal	July 2019
Improving the Explosive Performance of Aluminum Nanoparticles with Aluminum Iodate Hexahydrate (AIH) Gottfried, Jennifer L.; Smith, Dylan K.; Wu, Chi-Chin Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-26390-9	journal	May 2018
Electro-Fenton removal of TNT: Evidences of the electro-chemical reduction contribution Ayoub, Kaidar; Nélieu, Sylvie; van Hullebusch, Eric D. Applied Catalysis B: Environmental, Vol. 104, Issue 1-2 https://doi.org/10.1016/j.apcatb.2011.02.016	journal	April 2011
Distribution and Fate of Military Explosives and Propellants in Soil: A Review Pichtel, John Applied and Environmental Soil Science, Vol. 2012 https://doi.org/10.1155/2012/617236	journal	January 2012
Shock initiation of composition B and C-4 explosives: Experiments and modeling Urtiew, P. A.; Vandersall, K. S.; Tarver, C. M. Russian Journal of Physical Chemistry B, Vol. 2, Issue 2 https://doi.org/10.1134/S1990793108020036	journal	April 2008
Soils contaminated with explosives: Environmental fate and evaluation of state-of-the-art remediation processes (IUPAC Technical Report) Kalderis, Dimitrios; Juhasz, Albert L.; Boopathy, Raj Pure and Applied Chemistry, Vol. 83, Issue 7 https://doi.org/10.1351/PAC-REP-10-01-05	journal	May 2011
A Reduction-Pyrolysis-Catalysis Synthesis of Diamond Li, Yadong; Qian, Yitai; Liao, Hongwei Science, Vol. 281, Issue 5374 https://doi.org/10.1126/science.281.5374.246	journal	July 1998

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