Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

Qianqian Wan,Xiaoxing Zhang,Yancheng Xu

doi:10.1155/2017/7974545

Qianqian Wan, Xiaoxing Zhang + Show 1 more

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https://doi.org/10.1155/2017/7974545

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Abstract

A lot of useful information is contained in the human breath gases, which makes it an effective way to diagnose diseases by detecting the typical breath gases. This work investigated the adsorption of typical lung cancer breath gases: benzene, styrene, isoprene, and 1-hexene onto the surface of intrinsic and Ni-doped single wall carbon nanotubes through density functional theory. Calculation results show that the typical lung cancer breath gases adsorb on intrinsic single wall carbon nanotubes surface by weak physisorption. Besides, the density of states changes little before and after typical lung cancer breath gases adsorption. Compared with single wall carbon nanotubes adsorption, single Ni atom doping significantly improves its adsorption properties to typical lung cancer breath gases by decreasing adsorption distance and increasing adsorption energy and charge transfer. The density of states presents different degrees of variation during the typical lung cancer breath gases adsorption, resulting in the specific change of conductivity of gas sensing material. Based on the different adsorption properties of Ni-SWCNTs to typical lung cancer breath gases, it provides an effective way to build a portable noninvasive portable device used to evaluate and diagnose lung cancer at early stage in time.

Highlights

The morbidity and death rate of lung cancer has been one of the most serious cancer, which greatly threaten the human’s life and health [1]
The methods used to analyze the VOCs of breath gases for lung cancer detection include proton-transfer reaction mass spectrometry (PTR-MS) [10], selected ion flow tube mass spectrometry (SIFT-MS) [11], gas chromatographymass spectrometry (GC-MS) [12], and optical spectroscopy [13]
We begin our study by analyzing the relaxed geometric structure of intrinsic, Ni-doped (8, 0) zigzag SWCNTs, and lung cancer gases, which can be compared with the adsorption structure to study the impact of gas molecule adsorption

Summary

Introduction

The morbidity and death rate of lung cancer has been one of the most serious cancer, which greatly threaten the human’s life and health [1]. The shortcomings of the equipment, such as high price, slow speed, and poor portability, prevent its popularization To overcome these shortcomings, gas sensors based a noninvasive portable device could be an effective. It shows high sensitivity and selectivity to typical lung cancer breath gases by different material modification. Various previous studies have reported about its application in common environmental gases detection, including theoretical and experimental studies [19,20,21,22], while, until now, there is no study on Ni-SWCNTs sensors used to detect lung cancer by breath gases. We propose a novel way to detect typical breath gases of lung cancer: benzene (C6H6), styrene (C8H8), isoprene (C5H8), and 1-hexene (C6H12) by theory computation [23, 24]. We found that Ni doping remarkably improves the response sensitivity and cross-sensitivity

Computational Details

Results and Discussion

Conclusion