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

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.

Advanced wearable biosensors for the detection of body fluids and exhaled breath by graphene

“…The easy detection of these volatile compounds as biomarkers has made the sensor industry moves into a more wearable breath sensing approach. Graphene and its derivatives are excellent materials that could be used in volatile biomarker detection and help to develop a sustainable wearable technology [ 281 ]. Liu et.…”

Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

“…The electrical conductivity 8 , 14 (σ) of graphene system can be determined by where E g , k B , and T represent the band gap of the graphene system, the Boltzmann constant, and the thermodynamic temperature, respectively.…”

“… 17 , 18 However, it is time-consuming and requires bulky, expensive equipment and highly trained professionals. 8 , 10 , 14 , 19 Compared to GC-MS, nanomaterial based gas sensors are one of the most preferable sensors due to their simple structure, rapid response, high sensitivity and low cost. 19 − 23 Many two-dimensional (2D) materials have been investigated substantially for VOC detection 8 , 24 including graphene, silicene, phosphorene, transition metal dichalcogenides (TMDs), and transition metal oxides (TMOs).…”

“…For instance, the breath of patients infected with tuberculosis (TB) shows increased levels of several benzene and aldehyde derivatives, and acetone is highly related to diabetes detection . Using VOCs to detect various diseases and metabolic disorders such as cancers, kidney failure, liver disease, and Alzheimer’s disease has been studied in the past, ,− and a similar approach has been recently expanded to include COVID-19 diagnosis. ,, From studies conducted by Berna et al and Miller et al., heptanal has been identified as one of the key biomarkers which was significantly elevated in the breath of SARS-CoV-2 patients.…”

“…There are several major technologies in VOC detection, including gas chromatography–mass spectrometry (GCMS) and chemo-resistive devices, as well as sensor-based diagnosis . Recognized as the gold standard, GC-MS has been widely used in clinical trials in breath VOC detection. , However, it is time-consuming and requires bulky, expensive equipment and highly trained professionals. ,,, Compared to GC-MS, nanomaterial based gas sensors are one of the most preferable sensors due to their simple structure, rapid response, high sensitivity and low cost. − Many two-dimensional (2D) materials have been investigated substantially for VOC detection , including graphene, silicene, phosphorene, transition metal dichalcogenides (TMDs), and transition metal oxides (TMOs). − Nagarajan et al have analyzed VOCs in exhaled breath for lung cancer detection using a silicane nanosheet based sensor . Using a germanane nanosheet as a VOC biosensor to detect the presence of liver disease was also reported .…”