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单壁碳纳米管铂衍生物的气敏特性:密度泛函理论分析

Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis.

作者信息

Pannopard P, Khongpracha P, Probst M, Limtrakul J

机构信息

Laboratory for Computational & Applied Chemistry, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand.

出版信息

J Mol Graph Model. 2009 Aug;28(1):62-9. doi: 10.1016/j.jmgm.2009.04.005. Epub 2009 Apr 20.

Abstract

The limitations of intrinsic carbon nanotube (CNT) based devices to examine toxic gases motivate us to investigate novel sensors which can possibly overcome sensitivity problems. Pt-CNT assemblies (with Pt deposited externally as well as internally Pt-doped ones) interacting with NO(2) and NH(3) are studied and compared with unmodified CNTs. DFT calculations show that Pt can enhance adsorption and charge transfer processes to a very large degree. Incoming gas molecules cause changes in the electronic structure and charge distribution of the Pt-substituted CNTs that are both larger and more far-reaching than in their unmodified counterparts. Their relatively high stability is unaffected by the complexation with NO(2) and NH(3). CNTs with defective surface were also investigated. The sensing performance of Pt-doped CNT is found to be superior to defected CNTs.

摘要

基于本征碳纳米管(CNT)的器件在检测有毒气体方面的局限性促使我们去研究可能克服灵敏度问题的新型传感器。研究了与NO(2)和NH(3)相互作用的Pt-CNT组件(包括外部沉积Pt以及内部掺杂Pt的组件),并与未改性的CNT进行了比较。密度泛函理论(DFT)计算表明,Pt可以在很大程度上增强吸附和电荷转移过程。进入的气体分子会导致Pt取代的CNT的电子结构和电荷分布发生变化,这种变化比未改性的CNT更大且影响更深远。它们相对较高的稳定性不受与NO(2)和NH(3)络合的影响。还研究了具有缺陷表面的CNT。发现掺杂Pt的CNT的传感性能优于有缺陷的CNT。

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