Citation: Kai QIU, Lei LI, Hong-Wei FAN, He-Zhuan WEI, Sheng-Li AN, Gui-Xiao JIA. A First-principles Study on Gas Sensitivity of Pd or Pt Loaded (5, 5) Carbon Nanotube with a Di-vacancy Defect to CO and NO[J]. Chinese Journal of Structural Chemistry, ;2020, 39(10): 1747-1752. doi: 10.14102/j.cnki.0254–5861.2011–2669 shu

A First-principles Study on Gas Sensitivity of Pd or Pt Loaded (5, 5) Carbon Nanotube with a Di-vacancy Defect to CO and NO

Kai QIU ^a ,
Lei LI ^a ,
Hong-Wei FAN ^a ,
He-Zhuan WEI ^a ,
Sheng-Li AN ^{a, b} ,
Gui-Xiao JIA ^{a, b,,}

a.
School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010, China
b.
Key Laboratory of New Functional Ceramics and Devices of Inner Mongolia Autonomous Region, Baotou 014010, China

Corresponding author: Gui-Xiao JIA, guixiao.jia@163.com
Received Date: 19 November 2019
Accepted Date: 21 April 2020

Fund Project: the National Natural Science Foundation 51474133Inner Mongolia Natural Science Foundation 2016MS0513

Figures(3)

Binding energies and geometrical and electronic structures for adsorptions of CO and NO on metal M (Pd or Pt) loaded or M and di-vacancy co-decorated (5, 5) single-walled carbon nanotubes (M-CNTs or M-V₂-CNTs) are studied using a GGA-PBE method in the work. The calculated results show that the di-vacancy defect in a perfect (5, 5) tube opens the band gap, makes the (5, 5) tube transform from a conductor into a semiconductor, and strengthens the adsorption of metal M on the (5, 5) tube. For the adsorptions of CO and NO on M-CNT and M-V₂-CNT, the CO and NO molecules can be both chemically adsorbed on loaded Pd or Pt atoms due to their active adsorption sites. NO is easily adsorbed on M-V₂-CNT because of its electron configuration with a high 2π energy level and its adsorption significantly changes the band gap of M-V₂-CNT and makes M-V₂-CNT transform from a semiconductor to a conductor. However, the adsorption of CO can not cause the conductivity of M-V₂-CNT change. M-V₂-CNT has a good sensitivity to the NO gas, suitable as a sensor for detecting the NO gas molecule. In addition, the existence of di-vacancy defect decreases the interaction between CO or NO and Pt-CNT, which will contribute to the desorption of CO and NO gases. The work is expected to provide a theoretical basis for designing NO sensing devices.
- gas sensitivity,
- carbon nanotubes,
- first principle,
- di-vacancy,
- electronic structures
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