Interpreting Sensing Behavior of MoS2 Nanoflower Based Liquid Phase BTX Sensor Employing DFT Study

Owing to the harmful and toxic nature of the aromatic hydrocarbons such as benzene, toluene and xylene (BTX), developing a sensor to detect those volatile organic compounds (VOCs) has become prevalent in modern times. In this paper hydrothermally derived molybdenum di-sulfide (MoS 2 ) nanoflower based sensor was developed and liquid phase sensing study was carried out towards above-mentioned target VOCs. In order to investigate the sensing behavior, DFT based simulation study was also carried out. Lower adsorption energy, larger charge transfer and less binding distance for xylene towards MoS 2 made it most favorable for adsorption among the three VOCs. Experimental data also showed superior sensing performance of xylene correlated with DFT based findings.