摘要
本文以Pd掺杂的碳纳米管为切入点,基于密度泛函理论,模拟了CO在单壁碳纳米管上的吸附作用,结合吸附能、DOS和轨道理论对吸附体系进行分析。结果表明,内担载的Pd-4聚碳纳米管对CO的吸附能力比外担载时强。Pd-4CNT传感器,其电导率会在内担载的Pd-4CNT环境中增加,在外担载的Pd-4CNT环境中降低。当Pd-4CNT与CO分子进行接触时,Pd-4CNT更容易接受电子而不是给予电子,从而形成p-型半导体。
Based on the Pd doped carbon nanotubes as the breakthrough point, based on the density functional theory, the adsorption of CO on single-walled Carbon nanotubes was simulated. The adsorption energy, DOS as well as the orbital theory were analyzed. The results showed that the adsorption capacity of CO by Pd-CNT in internal load is stronger than that in external load. The electrical conductivity of the Pd-4 CNT sensor will increase in the PD-4 CNT in internal load, while decrease in the PD-4 CNT in external load. When Pd-4 CNT contacting with CO molecules, Pd-4 CNT is more likely to accept electrons, thus forming a p-type semiconductor.
作者
唐春雪
向娅
陈军宪
Tang Chunxue;Xiang Ya;Chen Junxian(School of Chemistry and Environment,Southwest Minzu University,Chengdu 610041,China)
出处
《广东化工》
CAS
2021年第8期24-26,17,共4页
Guangdong Chemical Industry
基金
国家留学基金管理委员会(201908510091)
中央高校基本科研业务费资助项目(2019NYB09)
四川省重大科技专项(2019YFS0495)
西南民族大学研究生创新型科研项目(CX2020SZ16)。
关键词
单壁碳纳米管
传感器
吸附性能
密度泛函理论
CO
Single-walled carbon nanotube(SWNT)
sensor
adsorption properties
density functional theory(DFT)
CO