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首页> 外文期刊>ACS applied materials & interfaces >Kinetics of Dimethyl Methylphosphonate Adsorption and Decomposition on Zirconium Hydroxide Using Variable Temperature In Situ Attenuated Total Reflection Infrared Spectroscopy
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Kinetics of Dimethyl Methylphosphonate Adsorption and Decomposition on Zirconium Hydroxide Using Variable Temperature In Situ Attenuated Total Reflection Infrared Spectroscopy

机译：使用可变温度原位衰减全反射红外光谱法测定羟基膦酸盐的甲基膦酸盐的吸附和分解的动力学

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摘要

The decomposition mechanisms of dimethyl methylphosphonate (DMMP), a widely used simulant for organophosphorus chemical warfare agents (CWAs), are relatively well understood from previous studies. However, there still lacks a quantitative description of DMMP decomposition kinetics under ambient conditions that is relevant for sequestration applications. We investigated adsorption and decomposition kinetics of DMMP on amorphous zirconium hydroxide (ZH) using variable-temperature in situ attenuated total reflection (ATR) infrared spectroscopy. We demonstrate that quantifying DMMP decomposition kinetics using conventional methods, where the integrated absorbance of P-O vibrational modes is monitored, can be inaccurate because these spectra are also convoluted with C-O vibrational modes from transient surface methoxy species that are not proportional to DMMP decomposition due to methanol desorption. Here, we propose to use the rho(PCH3) modes as an alternative way to track DMMP adsorption and decomposition reactions. On the basis of density functional theory (DFT) simulations and comparisons to relatively unreactive monoclinic zirconia (m-ZrO2), we assign the deconvoluted components of the rho(PCH3) region and use it to monitor decomposition products over time at various temperatures. Because the PCH3 group is present in many toxic organophosphorus compounds, tracking the PCH3 bands in time-dependent IR spectra is useful for measuring surface kinetics of CWAs and their simulants on various decontamination materials.
机译：从先前的研究中，二甲基磷酸二甲基膦酸酯（DMMP）的分解机制是有机磷化学疟原虫（CWA）的广泛使用的模拟剂。然而，在与封存应用相关的环境条件下仍然缺乏对DMMP分解动力学的定量描述。使用可变温度衰减全反射（ATR）红外光谱法研究了DMMP对无定形锆氢氧化锆（ZH）的DMMP的吸附和分解动力学。我们证明使用常规方法定量DMMP分解动力学，其中监测PO振动模式的整合吸光度，因为这些光谱也与来自瞬时表面甲氧基物种的CO振动模式卷曲，这与由于甲醇的DMMP分解不成比例。解吸。在这里，我们建议使用RHO（PCH3）模式作为跟踪DMMP吸附和分解反应的替代方法。基于密度函数理论（DFT）模拟和对相对不反应的单斜氧化锆（M-ZrO2）的比较，我们分配RHO（PCH3）区域的去折叠组件，并使用它在各种温度下随时间监测分解产物。因为PCH3组存在于许多有毒有机磷化合物中，所以在时间依赖性IR光谱中跟踪PCH 3带可用于测量CWA的表面动力学及其在各种净化材料上的模拟剂。

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