| Cite this article as: Wang Qun,Zhou Nai-Wu,Shan Zheng-Li,Qin Qing-Yu,Liu Yu-Jia,Wang Mei,Mei Qing-Gang,Sun Yu-Xi. The Study of the Adsorption Mechanism of Glyphosate on Doped Phosphorene Two Dimensional Nanomaterials [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 042001 (in Chinese) |
| The Study of the Adsorption Mechanism of Glyphosate on Doped Phosphorene Two Dimensional Nanomaterials |
| Hits 344 Download times 398 Received:August 24, 2023 Revised:September 18, 2023 |
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| DOI
10.19855/j.1000-0364.2025.042001 |
| Key Words
Phosphorene Doped phosphorene Glyphosate Density Functional Theory. |
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| Abstract
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| 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. |
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