Cu-incorporated novel 2D Transition metal carbo chalcogenide Nb2S2C monolayer for Superior Nitrobenzene sensing: A theoretical study

Abstract

Two-dimensional transition metal carbo-chalcogenides (TMCC), a very new class of synthesized 2D family having combined properties of TM metal carbides and TM metal di-chalcogenides, can be considered for the detection of industrial toxic effluents like Nitrobenzene (NB). In this work, we report a potential sensor, TMs (Pd, Ag, Cu, and Sc) incorporated Nb2S2C monolayer, for detecting NB employing density functional theory (DFT) simulations. The findings reveal that NB exhibits only physisorption on pristine Nb2S2C (adsorption energy=-0.2 eV). Among the TMs considered, enhanced adsorption characteristics were exhibited by the Cu-incorporated Nb2S2C system with an adsorption energy of -0.9 eV. This weak chemisorption achieves a rapid recovery (12 s) at 350 K. The improved adsorption mechanism is due to the orbital interaction and charge transfer (0.13 e) between the 2p orbitals of NB and 4 s orbitals of Cu. The binding of the Cu on the Nb2S2C monolayer is chemical (-2.66 eV) and is strong enough to make the system sTable The practicality of the Cu-incorporated Nb2S2C-based sensor was assessed by analyzing work function, recovery time, thermodynamic stability, and other relevant parameters and comparing it with the pristine system. This investigation underscores the potential of Cu-incorporated Nb2S2C as a promising candidate for NB detection, thereby contributing to the advancement of gas sensing technology. This work provides essential insights for designing and developing TMCC-based NB detectors, marking a substantial step forward in environmental monitoring and safety.