掺杂磷烯二维纳米材料对草甘膦吸附机理的研究  

The study of the adsorption mechanism of glyphosate on doped phosphorene two dimensional nanomaterials

作　　者：王群[1] 周乃武 单正莉 覃庆雨 刘钰佳 王梅 梅青刚[1] 孙玉希[3,4,5] WANG Qun;ZHOU Nai-Wu;SHAN Zheng-Li;QIN Qing-Yu;LIU Yu-Jia;WANG Mei;MEI Qing-Gang;SUN Yu-Xi(College of Life Science and Technology,Mianyang Teachers’College,Mianyang 621000,China;College of Chemistry and Chemical Engineering,Mianyang Teachers’College,Mianyang 621000,China;Key Laboratory of Photoinduced Functional Materials,Mianyang Teachers’College,Mianyang 621000,China;Key Laboratory of Life-Organic Analysis,Qufu Normal University,Qufu 273165,China;Beijing Key Laboratory of Flavor Chemistry,Beijing Technology and Business University(BTBU),Beijing 100048,China)

机构地区：[1]绵阳师范学院生命科学与技术学院,绵阳621006 [2]绵阳师范学院化学与化学工程学院,绵阳621000 [3]绵阳师范学院光致功能材料重点实验室,绵阳621006 [4]曲阜师范大学生命有机分析重点实验室,曲阜273165 [5]北京市食品风味化学重点实验室,北京100048

出　　处：《原子与分子物理学报》2025年第4期58-64,共7页Journal of Atomic and Molecular Physics

基　　金：四川省普教科研资助金重点课题(SCJG21A020);四川省教育厅、高校思想政治工作队伍培训研修中心(西南交通大学)思想政治教育研究课题(高校辅导员专项)(CJSFZ22-26);2022年度绵阳市社科联“绵阳师院专项”课题(MYSY2022YB07);2023年绵阳职业教育研究中心科研项目(MYZJ2023YB028);绵阳师范学院校级一流本科课程(Mnu-JY220012);绵阳师范学院校级“课程思政”示范课程(Mnu-JY2031);绵阳师范学院2023年度大学生创新创业计划训练项目(2023121,2023137,2023267);四川省大学生创新创业计划训练项目(S202310639099X,S202310639048)。

摘　　要：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.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.

关 键 词：磷烯 掺杂磷烯 草甘膦 密度泛函理论 

分 类 号：O647.3[理学—物理化学]