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

甲基膦酸二甲酯 吸附 傅里叶变换红外光谱 分解 化学 甲醇 无机化学 纳米颗粒 过滤(数学) 氧化物 红外光谱学 化学工程 有机化学 工程类 统计 数学
作者
Scott Holdren,Roman Tsyshevsky,Kenan P. Fears,Jeffrey C. Owrutsky,Tao Wu,Xizheng Wang,Bryan W. Eichhorn,Maija M. Kuklja,Michael R. Zachariah
出处
期刊:ACS Catalysis [American Chemical Society]
卷期号:9 (2): 902-911 被引量:57
标识
DOI:10.1021/acscatal.8b02999
摘要

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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