The role of heterogeneity in the kinetics of a surface reactionI. Infrared characterization of the adsorption structures of organophosphonates and their decomposition

Kuiper, A. E. T.; Vanbokhoven, J; Medema, J.

doi:10.1016/0021-9517(76)90302-x

Cited by 68 publications

(65 citation statements)

References 12 publications

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“…Examples of the influence of OP hydration include the observation of Henry's law deviations for the vapor pressure of Sarin (GB) over water [1], the acceleration of Sarin hydrolysis in humid environments, the pH and water quality dependence of Sarin hydrolysis [2], the moderate enhancement of Sarin photo-degradation with increasing relative humidity (RH) levels [3], and the reduction of volatility for the CWA simulant dimethyl methylphosphonate (DMMP) with increasing relative humidity (RH) [4]. Water is also known to directly impact the breakthrough, degradation and adsorption energies of OPs on a variety of different surfaces [5][6][7][8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study

Alam

Pearce

2015

J Mol Model

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The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (∼1270 to 1290 cm(-1)) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (∼810 to 815 cm(-1)) and the C-O-P vibrational modes (∼995 to 1004 cm(-1)) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. The H2O•H2O vibrational modes (∼3450 to 3660 cm(-1)) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters. Graphical Abstract Ab initio studies of the infrared signature for micro-hydrated Sarin.

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Section: Introductionmentioning

confidence: 99%

Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study

Alam

Pearce

2015

J Mol Model

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“…This was due to the fact that nerve agents are highly prone to hydrolysis [19]. DEClP was found to be converted to diethylphosphate, which was detected as diethyltrimethylsilyl phosphate (Fig.…”

Section: Resultsmentioning

confidence: 97%

Kinetics of adsorptive removal of DEClP and GB on impregnated Al2O3 nanoparticles

Saxena

Srivastava

Singh

et al. 2010

Journal of Hazardous Materials

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“…Nucleophilic attack by oxygen atoms on the surface hydroxyl groups at the phosphorus center results in a bidentate structure as illustrated in Scheme B (b). Instead of the analogous P-F bond in sarin, for DMMP, its methoxy group is first cleaved and protonated to generate methanol [32,33]. This leads to the formation of (adsorbed) methyl methylphosphonate (MMP).…”

Section: Dimethyl Methylphosphonate (Dmmp)mentioning

confidence: 99%

Composites based on conductive polymer with carbon nanotubes in DMMP gas sensors – an overview

Nurazzi

Harussani

Zulaikha

et al. 2021

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A number of recent terrorist attacks make it clear that rapid response, high sensitivity and stability are essential in the development of chemical sensors for the detection of chemical warfare agents. Nerve agent sarin [2-(fluoro-methyl-phosphoryl) oxypropane] is an organophosphate (OP) compound that is recognized as one of the most toxic chemical warfare agents. Considering sarin’s high toxicity, being odorless and colorless, dimethyl methylphosphonate (DMMP) is widely used as its simulant in the laboratory because of its similar chemical structure and much lower toxicity. Thus, this review serves to introduce the development of a variety of fabricated chemical sensors as potential sensing materials for the detection of DMMP in recent years. Furthermore, the research and application of carbon anotubes in DMMP polymer sensors, their sensitivity and limitation are highlighted. For sorption-based sensors, active materials play crucial roles in improving the integral performances of sensors. The novel active materials providing hydrogen-bonds between the polymers and carbon nanotubes are the main focus in this review.

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The role of heterogeneity in the kinetics of a surface reactionI. Infrared characterization of the adsorption structures of organophosphonates and their decomposition

Cited by 68 publications

References 12 publications

Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study

Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study

Kinetics of adsorptive removal of DEClP and GB on impregnated Al2O3 nanoparticles

Composites based on conductive polymer with carbon nanotubes in DMMP gas sensors – an overview

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