Molecular Insights into Glyphosate Adsorption to Goethite Gained from ATR-FTIR, Two-Dimensional Correlation Spectroscopy, and DFT Study

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境化学与生态毒理学国家重点实验室

	Molecular Insights into Glyphosate Adsorption to Goethite Gained from ATR-FTIR, Two-Dimensional Correlation Spectroscopy, and DFT Study
	Yan, Wei; Jing, Chuanyong
刊名	ENVIRONMENTAL SCIENCE & TECHNOLOGY
	2018-02-20
卷号	52 期号:4 页码:1946-1953
ISSN号	0013-936X
文献子类	Article
英文摘要	Glyphosate (PMG) complexation on iron (hydr)oxides impacts its fate and transport in the environment. To decipher the molecular-level interfacial configuration and reaction mechanism of PMG on iron (hydr)oxides, the PMG protonation process, which influences the chemical and physical properties of PMG, was first determined using ATR-FTIR spectroscopy. The FTIR results reveal that the deprotonation occurs at carboxylate oxygen when pK(a1) < pH < pK(a2), at phosphonate oxygen when pK(a2) < pH < pK(a3), and at amino nitrogen when pH > pK(a3). PMG complexation on goethite was investigated using in situ flow-cell ATR-FTIR, two-dimensional correlation spectroscopy (2D-COS), and density functional theory (DFT) calculations. The results indicate that the phosphonate group on PMG interacts with goethite to form inner-sphere complexes with multiple configurations depending on pH: binuclear bidentate (BB) and mononuclear bidentate (MB) without proton under acidic conditions (pH 5), mononuclear monodentate (MM) with proton and BB without proton at pH 6-8, and MM without proton under alkaline conditions (pH 9). Phosphate competition significantly impacted the PMG adsorption capacity and its interfacial configurations. As a result, the stability of the adsorbed PMG was impaired, as evidenced by its elevated leachability. These results improve our understanding of PMG-mineral interactions at the molecular level and have significant implications for risk assessment for PMG and structural analog pollutants.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/40988]
专题	生态环境研究中心_环境化学与生态毒理学国家重点实验室
推荐引用方式 GB/T 7714	Yan, Wei,Jing, Chuanyong. Molecular Insights into Glyphosate Adsorption to Goethite Gained from ATR-FTIR, Two-Dimensional Correlation Spectroscopy, and DFT Study[J]. ENVIRONMENTAL SCIENCE & TECHNOLOGY,2018,52(4):1946-1953.
APA	Yan, Wei,&Jing, Chuanyong.(2018).Molecular Insights into Glyphosate Adsorption to Goethite Gained from ATR-FTIR, Two-Dimensional Correlation Spectroscopy, and DFT Study.ENVIRONMENTAL SCIENCE & TECHNOLOGY,52(4),1946-1953.
MLA	Yan, Wei,et al."Molecular Insights into Glyphosate Adsorption to Goethite Gained from ATR-FTIR, Two-Dimensional Correlation Spectroscopy, and DFT Study".ENVIRONMENTAL SCIENCE & TECHNOLOGY 52.4(2018):1946-1953.