Zinc oxide nanocubes as a destructive nanoadsorbent for the neutralization chemistry of 2-chloroethyl phenyl sulfide: A sulfur mustard simulant

Kiani, Armin; Dastafkan, Kamran

doi:10.1016/j.jcis.2016.06.025

Cited by 24 publications

(9 citation statements)

References 63 publications

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“…32 Other studies also revealed high activity of ZnO nanoparticles toward adsorption and decomposition of mustard agent simulants, in solutions such as isopropanol, acetone, and n-hexane. 33,34 Nevertheless, there are numerous open questions regarding mechanisms of DMMP adsorption and decomposition on ZnO.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, ZnO based materials have also shown high selectivity toward DMMP relative to other gases such as NH 3 , CO, and organic compounds (e.g., acetone and ethanol). , Zinc oxide has also generated interest as a sorbent/decontaminant material to a variety of CWAs including sarin and mustard gas . Other studies also revealed high activity of ZnO nanoparticles toward adsorption and decomposition of mustard agent simulants, in solutions such as isopropanol, acetone, and n -hexane. , Nevertheless, there are numerous open questions regarding mechanisms of DMMP adsorption and decomposition on ZnO.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2018

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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 (101̅0) 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. 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.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2018

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“…79 Similar results were reported in several other studies. 80,81 In our case, no other degradation products, such as hydroxyl ethyl phenyl sulphide (HEPS), have been identied in the headspace extract.…”

Section: Materials Characterizationmentioning

confidence: 68%

Synthesis and characterization of TiO₂/Mg(OH)₂ composites for catalytic degradation of CWA surrogates

et al. 2020

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“…After the targeted reaction time (i.e., every 6 h), 2-CEES was extracted from the vial using n-heptane. 40 More specifically, n-heptane (3 mL) was added to the vial and mixed evenly using a shaker for 5 min. Subsequently, extraction was performed using plastic syringes.…”

Section: Methodsmentioning

confidence: 99%

“…The desired catalyst (40 mg) and 2-CEES (6 μL) were added to a 4 mL vial and allowed to react. After the targeted reaction time (i.e., every 6 h), 2-CEES was extracted from the vial using n -heptane . More specifically, n -heptane (3 mL) was added to the vial and mixed evenly using a shaker for 5 min.…”

Section: Experimental Sectionmentioning

confidence: 99%

Decomposition of the Simulant 2-Chloroethyl Ethyl Sulfide Blister Agent under Ambient Conditions Using Metal–Organic Frameworks

Kim

Seo

Kim

et al. 2021

ACS Appl. Mater. Interfaces

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Metal organic frameworks (MOFs) have been suggested as promising materials for application in the degradation of chemical warfare agents, with the majority of studies to date focusing on nerve agents. One of the most prominent MOFs used in the detoxification of nerve agents is UiO-66, which is of interest as a future nerve agent decontaminant. However, blister agents, which constitute one of the most toxic and highly reactive categories of chemical agents, are yet to be examined as gas-phase decontamination targets using MOF structures. In this study, a novel type of UiO-66 with a smaller particle size, namely, UiO-66S, was used as a decontaminant for the blister agent simulant, 2-chloroethyl ethyl sulfide (2-CEES). The gas-phase chemical adsorption and decomposition of 2-CEES were demonstrated for the first time, with an estimated t 1/2 of 1.34 h. This value is the highest reported value for an MOF in gas-phase reaction conditions. The obtained nontoxic degradation products were identified, and the reaction mechanism was studied using density functional theory calculations. Furthermore, the synthesized UiO-66S catalyst also exhibits superior catalytic ability toward nerve agent simulants (diisopropyl fluorophosphate).The results of the study provide a firm basis for the use of UiO-66S as a future decontaminant for both nerve and blister agents.

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Zinc oxide nanocubes as a destructive nanoadsorbent for the neutralization chemistry of 2-chloroethyl phenyl sulfide: A sulfur mustard simulant

Cited by 24 publications

References 63 publications

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

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

Synthesis and characterization of TiO₂/Mg(OH)₂ composites for catalytic degradation of CWA surrogates

Decomposition of the Simulant 2-Chloroethyl Ethyl Sulfide Blister Agent under Ambient Conditions Using Metal–Organic Frameworks

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Zinc oxide nanocubes as a destructive nanoadsorbent for the neutralization chemistry of 2-chloroethyl phenyl sulfide: A sulfur mustard simulant

Cited by 24 publications

References 63 publications

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

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

Synthesis and characterization of TiO2/Mg(OH)2 composites for catalytic degradation of CWA surrogates

Decomposition of the Simulant 2-Chloroethyl Ethyl Sulfide Blister Agent under Ambient Conditions Using Metal–Organic Frameworks

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Synthesis and characterization of TiO₂/Mg(OH)₂ composites for catalytic degradation of CWA surrogates