掺杂磷烯二维纳米材料对草甘膦吸附机理的研究. (Chinese)

The Study of the Adsorption Mechanism of Glyphosate on Doped Phosphorene Two Dimensional Nanomaterials. (English)

Glyphosate (GLY) is one of the most widely used herbicides in the world, which is extensively used to control weeds in both agricultural and non agricultural fields. Due to the widespread application of the herbicide GLY, its harm to plants and animals has gradually attracted attention. This study has used the density functional theory method to investigate the adsorption of GLY on intrinsic and Al, Ca, Ti and Fe metal atom doped phosphorenes. The adsorption mechanism of GLY on intrinsic and metal atom doped phosphorenes will be analyzed through the adsorption energy, differential charge density and Mulliken population charge, and the detailed mechanism between them will be studied at the molecular and atomic levels. The research results are expected to provide meaningful theoretical references for the application of doped phosphorene materials in the adsorption of GLY. [ABSTRACT FROM AUTHOR]

草甘膦是世界上普遍使用的除草剂之一, 被广泛使用在农田和非农田杂草的防治. 由于草甘膦类除草剂的大范围应用, 其对动植物的危害性逐渐受到人们的关注. 磷烯二维纳米材料与草甘膦之间相互作用机理的研究对草甘膦的检测及去除具有重大的意义. 本研究将采用基于密度泛函理论方法考察本征及Al, Ca, Ti及Fe金属原子掺杂的磷烯对草甘膦的吸附, 通过吸附能, 差分电荷密度, 布居电荷分析本征及金属原子掺杂磷烯对草甘膦的吸附机制, 从分子和原子水平上研究它们之间的详细机理. 研究结果有望为掺杂磷烯材料在草甘膦吸附方面的应用提供有意义的理论参考. [ABSTRACT FROM AUTHOR]

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