功能化石墨烯对亚甲基蓝染料吸附的密度泛函理论研究  

The adsorption study of functionalized graphenes on methylene blue dyes:density functional theory method

作　　者：王群[1,2] 任涵琳[2] 赵虹林 覃庆雨 杨丽欣 杨志豪 单正莉 周乃武 孙玉希 WANG Qun;REN Han-Lin;ZHAO Hong-Lin;QIN Qing-Yu;YANG Li-Xin;YANG Zhi-Hao;SHAN Zheng-Li;ZHOU Nai-Wu;SUN Yu-Xi(Ecological Security and Protection Key Laboratory of Sichuan Province,Mianyang Teachers'College,Mianyang 621000,China;College of life science and technology,Mianyang Teachers'College,Mianyang 621000,China;College of chemistry and chemical Engineering,Mianyang Teachers'College,Mianyang 62100,China;Key Laboratory of Photoinduced Functional Materials,Mianyang Teachers,College,Mianyang 62000,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]绵阳师范学院生态安全与保护四川省重点实验室,绵阳621006 [2]绵阳师范学院生命科学与技术学院,绵阳621006 [3]绵阳师范学院化学与化学工程学院,绵阳621000 [4]绵阳师范学院光致功能材料重点实验室,绵阳621006 [5]山东省曲阜师范大学生命有机分析重点实验室,曲阜273165 [6]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》2024年第4期77-82,共6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);2021年国家级和四川省大学生创新创业训练计划(202110639024,S202110639057);绵阳师范学院2022年度大学生创新创业计划训练项目(2022354,2022371);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)。

摘　　要：由于染料在食品,印刷,纺织等行业的广泛应用,水中的染料被广泛发现,染料污染是造成水污染的重要原因之一,因此,对于水中染料进行前处理变得尤为重要.石墨烯和功能化石墨烯的吸附性能可以被应用于水中染料的检测和去除.本研究采用密度泛函理论方法详细探讨了纯石墨烯和功能化石墨烯对亚甲基蓝有机染料污染物的吸附机理.研究结果表明,纯的石墨烯和功能化石墨烯表面对亚甲基蓝染料均有一定程度的吸附,其中环氧原子,羧基和羟基功能化的石墨烯对亚甲基蓝的吸附能力较纯石墨烯吸附能力强,其次是环氧,羧基和羟基三者共同功能化的石墨烯吸附能力最强.研究结果有望为石墨烯材料在有机染料的吸附应用方面提供有意义的理论指导.Dyes in water have been widely discovered,and dye pollution is one of the important factors for the water pollution,due to the wide application of dyes in food,printing,textile and other industries.Therefore,pretreatment of dyes in water has become extremely important.The adsorption properties of pure and functionalized graphene can be applied to the detection and removal of dyes in water.In this study,the adsorption mechanism of pure graphene and functionalized graphene on methylene blue(MB)was investigated by density functional theory method.The results showed that pure graphene and functionalized graphene have a certain degree of adsorption of MB,among which the adsorption of functionalized graphenes on MB is stronger than that of pure graphene on MB.There is the strongest adsorption of graphene functionalized with epoxy,carboxyl and hydroxyl three groups.The results are hopeful to provide meaningful theoretical guidance for graphene materials in the adsorption application of organic dyes.

关 键 词：染料 密度泛函理论 亚甲基蓝 石墨烯 功能化石墨烯 

分 类 号：O647.3[理学—物理化学]