Mn掺杂Zigzag(8,0)型单壁碳纳米管吸附甲醛分子的密度泛函理论研究  

Density Functional Theory Research About Adsorption Properties of Formaldehyde Molecule on Mn Doped Zigzag(8,0)Type Single-walled Carbon Nanotubes

作　　者：程婷[1] 陈晨 张晓[1,3] 温明月 王磊 CHENG Ting;CHEN Chen;ZHANG Xiao;WEN Mingyue;WANG Lei(School of Environmental Ecology,Jiangsu City Vocational College,Nanjing 210017,China;School of Environmental and Chemical Engineering,Jiangsu University of Science and Technology,Zhenjiang 212100,Jiangsu,China;Nanjing University and Yancheng Academy of Environmental Technology and Engineering,Yancheng 224005,Jiangsu,China)

机构地区：[1]江苏城市职业学院环境生态学院,南京210017 [2]江苏科技大学环境与化学工程学院,江苏镇江212100 [3]南京大学盐城环保技术与工程研究院,江苏盐城224005

出　　处：《材料导报》2024年第4期58-63,共6页Materials Reports

基　　金：镇江市2021年重点研发项目(社会发展SH2021020);江苏省大学生创新训练计划项目(202114000015Y)。

摘　　要：甲醛是一种对人体健康造成巨大威胁的污染物。气态甲醛浓度的准确检测对大气空气治理评估和室内环境安全均有重要意义,而高效传感器的研发则是甲醛分子检测技术优化的关键。本研究通过基于第一性原理的DFT计算软件VASP,对甲醛分子在Mn掺杂Zigzag(8,0)型单臂碳纳米管上的吸附特性进行研究。结果表明:Mn掺杂Zigzag(8,0)型单臂碳纳米管是一种稳定的分子构型。区别于在原始CNT上的物理吸附过程,甲醛分子在Mn掺杂CNT上的吸附键长更短,吸附能更大,属于化学吸附过程。同时,甲醛分子在Mn掺杂CNT上的吸附过程还伴随着明显的电荷转移。吸附过程发生后,吸附样品的光吸收曲线在580~705 nm以及365~447 nm的范围内出现明显的蓝移,在307~360 nm的范围内出现了明显的红移。Formaldehyde is a pollutant that poses a great threat to human health.The accurate detection of gaseous formaldehyde concentration is of great significance for atmospheric air treatment evaluation and indoor environmental safety,and the key to the development of efficient for-maldehyde detection technology is the development of molecular sensors.In this work,the adsorption characteristics of formaldehyde molecules on Mn doped Zigzag(8,0)single-walled carbon nanotubes were studied by using the DFT calculation software VASP based on the first principle.The results revealed that,the Mn doped Zigzag(8,0)single-walled carbon nanotubes were a stable molecular configuration.Different from the physical adsorption process on the original CNT,the adsorption process of formaldehyde molecules on Mn doped CNT displayed shorter adsorption bond length and greater adsorption energy,which belonged to chemical adsorption process.At the same time,the adsorption process of for-maldehyde molecules on Mn doped CNT was also accompanied by obvious charge transfer.After the adsorption process,the light absorption curve of the adsorbed sample exhibited an obvious blue shift in the range of about 580—705 nm and 365—447 nm,and an obvious red shift in the range of 307—360 nm.

关 键 词：MN掺杂 碳纳米管 甲醛 吸附 

分 类 号：X131[环境科学与工程—环境科学]