Application of nitrogenated holey graphene for detection of volatile organic biomarkers in exhaled breath of humans with chronic kidney disease: a density functional theory study

Roya Majidi,Marzieh Nadafan

doi:10.1007/s10825-021-01737-0

Abstract

The possibility of using nitrogenated holey graphene (NHG) sheet to detect volatile organic biomarkers in exhaled breath of humans with kidney disease is investigated. Heptanal, hexanal, pentanal, and isoperene are known as the prominent biomarkers of chronic kidney disease. Adsorption of these molecules on NHG sheet is studied using density functional theory. All the molecules are weakly physisorbed on NHG sheet, which predicts easy desorption and the possibility of using NHG sheet as a reusable sensor. The NHG sheet acts as a semiconductor with a direct band gap. Adsorption of the considered molecules causes n-type semiconducting properties in the sheet. Increasing the concentration of the adsorbed molecules decreased the energy band gaps and consequently increased the electric conductivity of NHG sheet. Hence, the electronic properties of NHG sheet are sensitive to the presence and concentration of heptanal, hexanal, pentanal, and isoperene molecules. Our results open a new opportunity to design a new sensor to diagnose chronic kidney disease using exhaled breath analysis.

Highlights

Chronic kidney disease (CKD) is known as a global public health problem [1]
Monitoring the concentration of over fifty gases in the exhaled breath of patients with CKD reveals that heptanal, hexanal, pentanal, and isoperene are the prominent biomarkers of CKD [2, 12, 13]
Hexanal, pentanal, and isoperene molecules are the prominent biomarkers of CKD

Summary

Introduction

Chronic kidney disease (CKD) is known as a global public health problem [1]. The number of patients suffering from CKD is significantly growing worldwide. The possibility of using the exhaled breath analysis as a non-invasive method for early diagnosis of progressive disease and response to therapeutic interventions in different illnesses has been investigated [3,4,5,6,7,8,9,10,11,12]. In this context, the impact of CKD on the composition of the exhaled breath in humans and experimental animals several studies has been explored [2, 12]. We have investigated the structural and electronic properties of NHG when adsorbing gas molecules using density functional theory (DFT)

Computational Details

Results And Discussion

Conclusions