DFT研究掺杂和电场条件下2,6-二氯苯并-2,4-二氯苯胺在石墨烯表面的吸附  

DFT study on the adsorption of 2,6-dichlorobenzylidene-2,4-dichloroaniline on graphene surfaces under doping and electric field conditions

作　　者：王群[1] 王雪倩 欧芬芳 唐铃 罗杰 孙玉希[2,3,4] WANG Qun;WANG Xue-Qian;OU Fen-Fang;TANG Ling;LUO Jie;SUN Yu-Xi(College of Life Science and Technology,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]绵阳师范学院光致功能材料重点实验室,绵阳621006 [3]山东省曲阜师范大学生命有机分析重点实验室,曲阜273165 [4]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》2021年第5期25-34,共10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2020年校级“课程思政”示范课程(Mnu-JY2031)。

摘　　要：本工作采用密度泛函理论详细探讨了2,6-二氯苯并-2,4-二氯苯胺(2,6-DBDA)氯代有机二噁英与纯的,Fe和Ti掺杂石墨烯之间的吸附机理,并考虑了外加电场对吸附的影响.结果表明掺杂Fe和Ti原子增强了2,6-DBDA在石墨烯表面的吸附,这是因为Fe和Ti掺杂石墨烯与2,6-DBDA间形成了metal-N和metal-Cl共价相互作用.此外,在外加电场的作用下,不同原子掺杂的石墨烯对2,6-DBDA的吸附影响不同.2,6-DBDA-Ti-G体系,在添加0.010 au的外电场时有最大相互作用,而2,6-DBDA-Fe-G体系,相互作用随着电场的施加反而有所减小.金属掺杂及电场可以灵活调控2,6-DBDA在石墨烯表面的吸附,此研究有望为氯代有机二噁英的检测及去除提供有价值的理论指导.The adsorption mechanism between 2,6-dichlorobenzylidene-2,4-dichloroaniline(2,6-DBDA)chlorinated organic dioxin and pure,Fe and Ti doped graphene surfaces are studied in detail by the density functional theory(DFT),and the influence of electric fields(E-fields)on adsorption is considered.The results showed that Fe and Ti dopants enhance the adsorption of 2,6-DBDA on graphene surfaces due to the formation of metal-N and metal-Cl covalent interactions between Fe and Ti atoms and 2,6-DBDA.In addition,under the E-fields condition,different metal atoms doped graphenes have different adsorption effects on 2,6-DBDA.There is the strongest interaction for the 2,6-DBDA-Ti-G system with the 0.010 au E-field,however,in the 2,6-DBDA-Fe-G system,the interaction decreases with the application of E-fields.The results showed that the metal doping or E-field could flexibly modulate the adsorption of 2,6-DBDA on graphene surfaces,which is expected to provide valuable theoretical guidance for the detection and removal of chlorinated organic dioxin.

关 键 词：密度泛函理论 2 6-二氯苯并-2 4-二氯苯胺 二噁英 石墨烯 

分 类 号：O647.3[理学—物理化学]