内外担载的Pd-CNT对CO吸附的理论研究

Theoretical Study on the Adsorption of CO by Pd-CNT in both Internal and External Loads

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.