原子与分子物理学报2024，Vol.41Issue(4)：77-82,6.DOI:10.19855/j.1000-0364.2024.042003
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
摘要
Abstract
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 functional-ized graphene can be applied to the detection and removal of dyes in water.In this study,the adsorption mecha-nism of pure graphene and functionalized graphene on methylene blue(MB)was investigated by density func-tional 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 ad-sorption 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Key words
Dyes/Density functional theory/Methylene blue/Graphene/Functionalized graphene分类
化学化工引用本文复制引用
王群,任涵琳,赵虹林,覃庆雨,杨丽欣,杨志豪,单正莉,周乃武,孙玉希..功能化石墨烯对亚甲基蓝染料吸附的密度泛函理论研究[J].原子与分子物理学报,2024,41(4):77-82,6.基金项目
绵阳师范学院2019年校级科研启动项目(QD2019A20) （QD2019A20）
绵阳师范学院校级一流本科课程(Mnu-JY220012) （Mnu-JY220012）
绵阳师范学院校级"课程思政"示范课程(Mnu-JY2031) （Mnu-JY2031）
2021年国家级和四川省大学生创新创业训练计划(202110639024,S202110639057) （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) （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) （西南交通大学）
