密度泛函理论研究草甘膦在纯的,金属原子掺杂石墨烯表面的吸附机理  

Adsorption mechanism studies of glyphosate on the pure,metal atoms doped graphene surfaces by density functional theory

作　　者：王群[1,2] 赵虹林[1] 罗杰 谢英荣 任涵琳 王聪 覃庆雨 刘佳 孙玉希 周乃武[6] WANG Qun;ZHAO Hong-Lin;LUO Jie;XIE Ying-Rong;REN Han-Lin;WANG Cong;QIN Qing-Yu;LIU Jia;SUN Yu-Xi;ZHOU Nai-Wu(College of Life Science and Technology,Mianyang Teachers’College,Mianyang 621000,China;Ecological Security and Protection Key Laboratory of Sichuan Province,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;College of Chemistry and Chemical Engineering,Mianyang Teachers’College,Mianyang 621000,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]绵阳师范学院生态安全与保护四川省重点实验室,绵阳621006 [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 [6]绵阳师范学院化学与化学工程学院,绵阳621000

出　　处：《原子与分子物理学报》2022年第5期5-12,共8页Journal of Atomic and Molecular Physics

基　　金：绵阳师范学院2019年校级科研启动项目(QD2019A20);绵阳师范学院教改项目(Mnu-JY18267);绵阳师范学院校级“课程思政”示范课程(Mnu-JY2031);绵阳师范学院校级一流本科课程(Mnu-JY220012);2021年四川省大学生创新创业训练计划(202110639024,S202110639057);绵阳师范学院2021年度大学生创新创业计划训练项目(2021196,2021203,2021210);四川省教科研资助金重点课题(SCJG21A020)。

摘　　要：本研究采用密度泛函理论方法详细讨论了纯的石墨烯及Ti,Fe,Al,Ca原子掺杂石墨烯吸附草甘膦的机理.通过它们之间的吸附能,差分电荷密度,布居电荷,态密度分析发现草甘膦可以被纯的石墨烯及金属原子掺杂石墨烯不同程度地吸附.纯的石墨烯对草甘膦的吸附作用远不及掺杂石墨烯,其中,草甘膦在Ca掺杂石墨烯表面有最强相互作用.这是因为草甘膦与纯的石墨烯之间主要形成了-P=O…π,-COOH…π和-OH…π非共价的相互作用,而与掺杂石墨烯之间主要形成了Metal-O“单齿”和O-Metal-O“双齿”共价相互作用.本研究结果希冀为石墨烯在环境保护方面的应用提供有价值的理论指导.In this study,the adsorption mechanism of glyphosate on pure graphene and Ti,Fe,Al and Ca atoms doped graphene surfaces is discussed in detail using the density functional theory.It is found that there is a degree adsorption of glyphosate on pure and metal atoms doped graphene surfaces through analyzing the adsorption energy,density of states,differential charge density,Mulliken population density.There are stronger adsorptions of glyphosate on atoms doped graphene surfaces than that on pure graphene surface.The strongest interaction is occurred when glyphosate on Ca doped graphene surface.This is because the-P=O…π,-COOH…π,and-OH…πnon-covalent interactions are formed between glyphosate and pure graphene,whereas Metal-O“monodentate”and O-Metal-O“bidentate”covalent interactions are formed between glyphosate and doped graphenes.The results are hopeful to provide theoretical guidance for the application of graphene in environmental protection.

关 键 词：密度泛函理论 石墨烯 掺杂石墨烯 草甘膦 吸附. 

分 类 号：O647.3[理学—物理化学]