The nature of small molecules adsorbed on defective carbon nanotubes.

Danhui Li,Wanrun Jiang,Yu Zhu,Rui-Qin Zhang,Fengting Wang,Zhiyuan Zhang,Zhigang Wang

doi:10.1098/rsos.190727

Danhui Li, Wanrun Jiang + Show 5 more

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https://doi.org/10.1098/rsos.190727

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Abstract

In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H2O, CH4 and NH3 onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of both chemical adsorption (CA) and physical adsorption (PA). While PA processes are common for all molecules, CA could be further achieved by the polar molecule NH3, whose lone-pair electrons makes it easier to be bonded with the defective nanotube. Our systematic work could contribute to the understanding on intermolecular interactions and the design of future molecular detectors.

Highlights

Carbon nanotubes (CNTs), which were discovered in 1991 [1,2], have attracted enduring attention due to their unique structural, thermal, electronic and dynamic properties, which facilitate the use of CNTs in promising medical and biochemical applications
The results show that chemical adsorption (CA) occurred when NH3 adsorbed on ‘a’ and ‘d’ defective nanotubes, as shown in figure 2a
This is because their electrons are sp3 hybridized, indicating that electron lone pairs exist in the ‘proton-free’ directions

Summary

Introduction

Carbon nanotubes (CNTs), which were discovered in 1991 [1,2], have attracted enduring attention due to their unique structural, thermal, electronic and dynamic properties, which facilitate the use of CNTs in promising medical and biochemical applications. CNTs have already found applications in many fields, including hydrogen storage [3], free-radicals scavenging activity [4], chemical sensors [5], nanobiology electronics [6], functional groups adsorption substrates [7], capacitors [8] and the like. The properties of CNTs can be affected strongly by the presence of various defects, which are usually formed during their growth process or caused by the environmental factors.

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