Unravelling the sensing efficacy of graphene oxide towards hazardous volatile organic compounds in the polyurethane industry

Abstract

Graphene derivatives have undergone extensive scrutiny concerning their sensing properties with diverse gaseous analytes, and graphene oxide (GO) has gained significant momentum owing to its exceptional sensing capabilities. However, there remains a challenge concerning the detection of selective toxic chemicals, especially from polyurethane industries, such as phosgene (PhG), methyl isocyanate (MIC), chloroform (TCM), and hydrochloric acid (HCl) that pose serious threats to human health. Extended exposure to these volatile organic compounds (VOCs) can cause severe respiratory distress, leading to pulmonary edema. Hence, the early detection of these harmful gases is of utmost importance to maintain a safe working environment in polyurethane and pesticide industries. Therefore, here we explore the potential efficacy of GO for detecting these VOCs using density functional theory calculations. Our results reveal that HCl binds strongly with GO due to its greater charge transfer character. The change in electrical conductivity was correlated to binding efficacy and the recovery time of the GO sensor was evaluated while varying thermal treatment. Among the VOCs, PhG tends to show a minimum recovery time of ∼51 ns at 300 K. Overall results suggest that GO shows great promise for the detection of these toxic VOCs. Our study not only fills a knowledge gap but also paves the way for utilizing GO-based sensors in environmental monitoring and safety systems, creating new opportunities for practical applications.