甲醛在本征和金掺杂石墨烯表面的吸附:第一性原理研究  

Adsorption of formaldehyde molecule on the surface of pristine and Au-doped Graphene:first-principles study

作　　者：唐珊 姜丽 刘佳鑫[2] 刘珊 张仟春 TANG Shan;JIANG Li;LIU Jiaxin;LIU Shan;ZHANG Qianchun(School of Biology and Chemistry,Minzu Normal University of Xingyi,Xingyi,Guizhou 562400,China;Key Laboratory for Analytical Science of Food and Environment Pollution of Qianxinan,Minzu Normal University of Xingyi,Xingyi,Guizhou 562400,China)

机构地区：[1]兴义民族师范学院生物与化学学院,贵州兴义562400 [2]兴义民族师范学院黔西南州食品和环境污染物分析重点实验室,贵州兴义562400

出　　处：《贵州师范大学学报（自然科学版）》2022年第6期95-101,共7页Journal of Guizhou Normal University：Natural Sciences

基　　金：贵州省普通高等学校科技拔尖人才支持计划(黔教合KY字[2018]078);贵州省教育厅青年科技人才成长项目(黔教合KY字[2020]217);兴义民族师范学院科学研究基金资助项目(21XYXS06)。

摘　　要：采用基于密度泛函理论的第一性原理方法,研究了单个甲醛气体分子在本征石墨烯和金掺杂石墨烯基底上的吸附特性,探讨了单个甲醛分子吸附在本征石墨烯和金掺杂石墨烯稳定构型上的吸附能、磁矩变化、电荷转移、态密度及化学键变化。结果显示,与本征石墨烯相比,金原子掺杂石墨烯可提高石墨烯基底对甲醛分子的吸附能力,产生明显的磁矩变化,增加电荷转移能力。此外,态密度(DOS)分析结果表明,甲醛分子与金掺杂石墨烯基底之间存在轨道杂化。In this paper,the first-principles approach based on density functional theory was used to theoretically investigate the adsorption of a formaldehyde gas molecule on the systems of intrinsic Graphene and Au-doped graphene.The adsorption energy,magnetic moment change,charge transfer,density of states,and chemical bond change of a formaldehyde molecule adsorbed on the stable configurations of intrinsic Graphene and Au-doped Graphene were discussed.Compared with intrinsic graphene,the results showed that Au-doping could enhance the adsorption capacity of the Graphene system for formaldehyde molecule,resulting in a significant change in the magnetic moment and increasing the charge transfer capacity.In addition,the density of states(DOS) analysis results showed that there was orbital hybridization between the formaldehyde molecule and the Au-doped Graphene system.

关 键 词：石墨烯 金掺杂 甲醛 第一性原理 

分 类 号：TB332[一般工业技术—材料科学与工程]